============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 73 rings ring int. center anis. iso. TRP 17 1.040 54.346 21.311 9.708 -99.200 -91.000 TRP6 17 1.020 52.860 22.537 8.335 -99.200 -91.000 TYR 23 0.840 47.631 13.571 23.159 -99.200 -91.000 PHE 46 1.000 54.437 8.206 24.017 -99.200 -91.000 HIS 51 0.900 41.727 0.915 23.721 -99.200 -91.000 PHE 65 1.000 37.914 20.616 24.720 -99.200 -91.000 HIS 82 0.900 43.010 -1.310 20.717 -99.200 -91.000 TYR 88 0.840 35.452 5.508 10.336 -99.200 -91.000 PHE 114 1.000 53.949 -11.277 16.526 -99.200 -91.000 TYR 123 0.840 42.566 3.926 10.608 -99.200 -91.000 HIS 125 0.900 34.700 5.588 3.293 -99.200 -91.000 TYR 129 0.840 49.915 12.614 2.624 -99.200 -91.000 TYR 135 0.840 62.424 6.648 -0.694 -99.200 -91.000 PHE 165 1.000 61.272 2.777 5.852 -99.200 -91.000 TRP 175 1.040 66.194 17.721 7.917 -99.200 -91.000 TRP6 175 1.020 64.846 19.209 9.174 -99.200 -91.000 TYR 176 0.840 61.200 21.189 1.984 -99.200 -91.000 TYR 185 0.840 42.567 31.458 0.647 -99.200 -91.000 TYR 211 0.840 18.351 25.654 13.547 -99.200 -91.000 HIS 219 0.900 32.304 35.948 14.343 -99.200 -91.000 PHE 241 1.000 22.406 24.775 23.594 -99.200 -91.000 PHE 244 1.000 23.825 32.158 20.229 -99.200 -91.000 TRP 246 1.040 23.954 31.662 31.971 -99.200 -91.000 TRP6 246 1.020 22.053 31.592 33.376 -99.200 -91.000 PHE 248 1.000 19.708 36.916 23.236 -99.200 -91.000 TYR 256 0.840 15.461 14.311 16.924 -99.200 -91.000 TRP 260 1.040 17.487 24.435 25.727 -99.200 -91.000 TRP6 260 1.020 17.719 26.678 26.442 -99.200 -91.000 PHE 275 1.000 20.977 25.693 8.586 -99.200 -91.000 PHE 280 1.000 19.271 20.159 13.477 -99.200 -91.000 PHE 282 1.000 19.624 14.818 14.941 -99.200 -91.000 PHE 289 1.000 15.654 23.957 8.903 -99.200 -91.000 PHE 295 1.000 17.355 26.917 5.196 -99.200 -91.000 HIS 309 0.900 14.001 24.440 3.186 -99.200 -91.000 HIS 310 0.900 15.071 26.553 -3.151 -99.200 -91.000 TRP 338 1.040 8.460 35.381 15.629 -99.200 -91.000 TRP6 338 1.020 7.703 33.138 15.684 -99.200 -91.000 TRP 339 1.040 11.363 40.088 21.329 -99.200 -91.000 TRP6 339 1.020 13.535 39.315 20.805 -99.200 -91.000 TRP 349 1.040 13.481 25.062 28.502 -99.200 -91.000 TRP6 349 1.020 12.926 22.763 28.445 -99.200 -91.000 TYR 352 0.840 10.465 20.822 33.110 -99.200 -91.000 PHE 366 1.000 19.050 14.029 33.966 -99.200 -91.000 TYR 367 0.840 16.061 16.684 35.797 -99.200 -91.000 TYR 370 0.840 24.240 18.207 33.704 -99.200 -91.000 HIS 376 0.900 30.256 24.372 44.675 -99.200 -91.000 TYR 383 0.840 31.446 23.172 31.682 -99.200 -91.000 HIS 397 0.900 19.541 20.646 33.339 -99.200 -91.000 HIS 399 0.900 22.920 28.543 35.024 -99.200 -91.000 TRP 406 1.040 28.754 21.307 26.072 -99.200 -91.000 TRP6 406 1.020 28.200 19.979 24.192 -99.200 -91.000 PHE 412 1.000 32.451 7.191 14.514 -99.200 -91.000 TYR 429 0.840 43.118 26.034 26.366 -99.200 -91.000 TRP 435 1.040 34.067 21.514 35.363 -99.200 -91.000 TRP6 435 1.020 33.060 20.912 37.417 -99.200 -91.000 PHE 443 1.000 34.442 6.621 34.828 -99.200 -91.000 TYR 447 0.840 36.267 1.589 34.725 -99.200 -91.000 TYR 456 0.840 51.931 11.337 30.967 -99.200 -91.000 PHE 465 1.000 25.317 13.108 35.162 -99.200 -91.000 TYR 470 0.840 24.683 0.451 28.091 -99.200 -91.000 PHE 472 1.000 20.009 9.327 23.008 -99.200 -91.000 TYR 477 0.840 15.995 -0.619 23.388 -99.200 -91.000 PHE 485 1.000 17.378 -9.274 25.483 -99.200 -91.000 PHE 489 1.000 25.150 -0.675 33.210 -99.200 -91.000 TYR 494 0.840 31.359 3.366 37.572 -99.200 -91.000 PHE 506 1.000 35.377 13.820 46.452 -99.200 -91.000 HIS 529 0.900 44.938 15.075 45.443 -99.200 -91.000 TYR 555 0.840 1.020 14.730 21.188 -99.200 -91.000 TYR 563 0.840 5.447 15.298 27.529 -99.200 -91.000 TYR 567 0.840 9.022 12.644 30.411 -99.200 -91.000 PHE 575 1.000 5.627 29.734 20.218 -99.200 -91.000 TYR 578 0.840 3.418 30.973 27.203 -99.200 -91.000 TYR 588 0.840 2.691 23.085 13.978 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djiA1 ASP 3 HA 0.04 -0.03 0.13 -0.75 4.63 4.01 2djiA1 ASP 3 HB2 0.01 0.01 -0.03 -0.04 2.71 2.65 2djiA1 ASP 3 HB3 0.02 -0.18 0.07 -0.04 2.70 2.57 2djiA1 ASN 4 H 0.06 0.05 0.04 -0.55 8.53 8.13 2djiA1 ASN 4 HA 0.03 0.05 0.36 -0.75 4.76 4.45 2djiA1 ASN 4 HB2 0.03 0.42 0.07 -0.04 2.88 3.37 2djiA1 ASN 4 HB3 0.04 -0.02 0.10 -0.04 2.79 2.87 2djiA1 ASN 4 HD21 0.02 -0.04 0.04 -0.04 7.03 7.02 2djiA1 ASN 4 HD22 0.02 0.05 0.12 -0.04 7.74 7.90 2djiA1 LYS 5 H 0.05 0.25 0.18 -0.55 8.42 8.34 2djiA1 LYS 5 HA 0.07 0.21 1.13 -0.75 4.32 4.97 2djiA1 LYS 5 HB2 0.04 0.01 -0.03 -0.04 1.87 1.85 2djiA1 LYS 5 HB3 0.04 -0.01 -0.05 -0.04 1.79 1.73 2djiA1 LYS 5 HG2 0.03 0.02 -0.02 -0.04 1.46 1.44 2djiA1 LYS 5 HG3 0.03 -0.05 0.06 -0.04 1.46 1.46 2djiA1 LYS 5 HD2 0.03 -0.01 0.13 -0.04 1.69 1.80 2djiA1 LYS 5 HD3 0.03 -0.00 -0.14 -0.04 1.68 1.52 2djiA1 LYS 5 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 2djiA1 LYS 5 HE3 0.02 0.01 0.04 -0.04 2.99 3.02 2djiA1 ILE 6 H 0.07 0.72 0.31 -0.55 8.25 8.80 2djiA1 ILE 6 HA 0.03 0.15 0.81 -0.75 4.18 4.42 2djiA1 ILE 6 HB 0.14 0.03 -0.22 -0.04 1.89 1.80 2djiA1 ILE 6 HG12 -0.10 0.20 -0.13 -0.04 1.49 1.42 2djiA1 ILE 6 HG13 -0.01 -0.01 0.07 -0.04 1.21 1.22 2djiA1 ILE 6 HG23 0.12 0.00 -0.25 -0.04 0.93 0.76 2djiA1 ILE 6 HD13 -0.12 0.00 -0.16 -0.04 0.88 0.56 2djiA1 ASN 7 H -0.02 0.17 0.14 -0.55 8.53 8.27 2djiA1 ASN 7 HA -0.02 0.17 0.56 -0.75 4.76 4.72 2djiA1 ASN 7 HB2 -0.02 0.07 0.11 -0.04 2.88 2.99 2djiA1 ASN 7 HB3 -0.04 -0.03 0.16 -0.04 2.79 2.84 2djiA1 ASN 7 HD21 -0.01 0.14 0.21 -0.04 7.03 7.33 2djiA1 ASN 7 HD22 -0.01 0.05 0.00 -0.04 7.74 7.75 2djiA1 ILE 8 H -0.03 0.78 0.26 -0.55 8.25 8.71 2djiA1 ILE 8 HA -0.12 0.03 0.35 -0.75 4.18 3.68 2djiA1 ILE 8 HB -0.01 0.12 0.10 -0.04 1.89 2.06 2djiA1 ILE 8 HG12 -0.03 -0.03 -0.09 -0.04 1.49 1.29 2djiA1 ILE 8 HG13 -0.01 0.15 -0.16 -0.04 1.21 1.14 2djiA1 ILE 8 HG23 -0.04 -0.03 -0.22 -0.04 0.93 0.61 2djiA1 ILE 8 HD13 -0.02 0.05 -0.26 -0.04 0.88 0.60 2djiA1 GLY 9 H -0.05 0.48 -0.01 -0.55 8.43 8.30 2djiA1 GLY 9 HA2 -0.06 -0.03 0.39 -0.51 4.01 3.80 2djiA1 GLY 9 HA3 -0.05 0.18 0.31 -0.51 4.01 3.94 2djiA1 LEU 10 H -0.10 0.11 -0.37 -0.55 8.37 7.47 2djiA1 LEU 10 HA -0.10 0.17 0.41 -0.75 4.35 4.07 2djiA1 LEU 10 HB2 -0.07 0.02 0.08 -0.04 1.64 1.63 2djiA1 LEU 10 HB3 -0.11 0.05 0.08 -0.04 1.64 1.63 2djiA1 LEU 10 HG -0.11 -0.04 -0.22 -0.04 1.64 1.23 2djiA1 LEU 10 HD13 -0.05 0.04 0.03 -0.04 0.93 0.92 2djiA1 LEU 10 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.79 2djiA1 ALA 11 H -0.30 0.42 -0.20 -0.55 8.40 7.78 2djiA1 ALA 11 HA -1.03 0.06 0.38 -0.75 4.34 3.00 2djiA1 ALA 11 HB3 -0.90 0.02 -0.00 -0.04 1.41 0.49 2djiA1 VAL 12 H -0.23 0.52 -0.26 -0.55 8.24 7.72 2djiA1 VAL 12 HA -0.13 -0.02 0.35 -0.75 4.13 3.58 2djiA1 VAL 12 HB -0.09 0.24 0.14 -0.04 2.12 2.37 2djiA1 VAL 12 HG13 -0.04 -0.02 -0.19 -0.04 0.97 0.69 2djiA1 VAL 12 HG23 -0.07 0.02 -0.10 -0.04 0.95 0.75 2djiA1 MET 13 H -0.12 0.46 -0.22 -0.55 8.47 8.04 2djiA1 MET 13 HA -0.03 0.02 0.37 -0.75 4.52 4.12 2djiA1 MET 13 HB2 -0.07 0.14 0.09 -0.04 2.15 2.27 2djiA1 MET 13 HB3 -0.03 -0.06 -0.01 -0.04 2.03 1.88 2djiA1 MET 13 HG2 -0.06 0.19 -0.04 -0.04 2.63 2.68 2djiA1 MET 13 HG3 -0.04 0.05 -0.30 -0.04 2.56 2.23 2djiA1 MET 13 HE3 -0.03 0.01 -0.19 -0.04 2.10 1.86 2djiA1 LYS 14 H -0.19 0.55 -0.24 -0.55 8.42 7.99 2djiA1 LYS 14 HA 0.00 0.03 0.42 -0.75 4.32 4.02 2djiA1 LYS 14 HB2 -0.45 0.07 0.14 -0.04 1.87 1.59 2djiA1 LYS 14 HB3 0.11 -0.06 -0.02 -0.04 1.79 1.78 2djiA1 LYS 14 HG2 0.02 -0.00 0.01 -0.04 1.46 1.45 2djiA1 LYS 14 HG3 -0.11 0.18 0.03 -0.04 1.46 1.52 2djiA1 LYS 14 HD2 -0.20 -0.07 -0.11 -0.04 1.69 1.28 2djiA1 LYS 14 HD3 0.27 -0.03 -0.04 -0.04 1.68 1.85 2djiA1 LYS 14 HE2 0.00 0.02 -0.06 -0.04 2.99 2.91 2djiA1 LYS 14 HE3 0.12 -0.07 -0.05 -0.04 2.99 2.96 2djiA1 ILE 15 H -0.11 0.53 -0.25 -0.55 8.25 7.87 2djiA1 ILE 15 HA 0.23 -0.03 0.42 -0.75 4.18 4.05 2djiA1 ILE 15 HB 0.03 0.14 0.14 -0.04 1.89 2.16 2djiA1 ILE 15 HG12 0.36 -0.10 -0.12 -0.04 1.49 1.60 2djiA1 ILE 15 HG13 -0.06 0.14 -0.04 -0.04 1.21 1.21 2djiA1 ILE 15 HG23 0.29 -0.04 -0.15 -0.04 0.93 1.00 2djiA1 ILE 15 HD13 0.09 -0.03 -0.09 -0.04 0.88 0.81 2djiA1 LEU 16 H 0.05 0.59 -0.09 -0.55 8.37 8.38 2djiA1 LEU 16 HA 0.17 -0.01 0.34 -0.75 4.35 4.10 2djiA1 LEU 16 HB2 0.04 0.06 0.11 -0.04 1.64 1.81 2djiA1 LEU 16 HB3 0.06 0.22 0.00 -0.04 1.64 1.87 2djiA1 LEU 16 HG 0.01 0.11 -0.01 -0.04 1.64 1.71 2djiA1 LEU 16 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.76 2djiA1 LEU 16 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.77 2djiA1 GLU 17 H 0.06 0.56 -0.26 -0.55 8.60 8.42 2djiA1 GLU 17 HA 0.06 0.04 0.16 -0.75 4.29 3.79 2djiA1 GLU 17 HB2 0.03 -0.05 0.04 -0.04 2.09 2.06 2djiA1 GLU 17 HB3 0.04 0.11 0.11 -0.04 1.99 2.21 2djiA1 GLU 17 HG2 0.03 0.03 -0.26 -0.04 2.34 2.10 2djiA1 GLU 17 HG3 0.03 0.01 -0.03 -0.04 2.34 2.31 2djiA1 SER 18 H 0.10 0.43 -0.29 -0.55 8.46 8.14 2djiA1 SER 18 HA -0.02 0.05 0.39 -0.75 4.49 4.17 2djiA1 SER 18 HB2 -0.12 -0.11 0.08 -0.04 3.95 3.76 2djiA1 SER 18 HB3 0.05 0.07 0.14 -0.04 3.93 4.15 2djiA1 TRP 19 H 0.27 0.39 -0.36 -0.55 7.97 7.72 2djiA1 TRP 19 HA 0.01 0.11 0.68 -0.75 4.62 4.66 2djiA1 TRP 19 HB2 0.00 0.08 0.11 -0.04 3.23 3.39 2djiA1 TRP 19 HB3 0.00 -0.01 0.13 -0.04 3.23 3.31 2djiA1 TRP 19 HD1 0.01 0.25 -0.05 -0.04 7.22 7.40 2djiA1 TRP 19 HE1 0.00 -0.19 0.06 -0.04 10.20 10.03 2djiA1 TRP 19 HE3 -0.00 0.08 0.03 -0.04 7.59 7.65 2djiA1 TRP 19 HZ2 -0.00 -0.12 -0.21 -0.04 7.44 7.07 2djiA1 TRP 19 HZ3 -0.01 0.06 -0.01 -0.04 7.13 7.12 2djiA1 TRP 19 HH2 -0.01 0.04 -0.09 -0.04 7.19 7.09 2djiA1 GLY 20 H 0.11 0.42 -0.55 -0.55 8.43 7.86 2djiA1 GLY 20 HA2 0.06 0.06 0.30 -0.51 4.01 3.91 2djiA1 GLY 20 HA3 0.09 0.09 0.57 -0.51 4.01 4.25 2djiA1 ALA 21 H 0.15 0.37 -0.26 -0.55 8.40 8.12 2djiA1 ALA 21 HA 0.06 0.30 0.58 -0.75 4.34 4.53 2djiA1 ALA 21 HB3 0.07 -0.04 0.02 -0.04 1.41 1.42 2djiA1 ASP 22 H 0.03 0.48 -0.01 -0.55 8.40 8.35 2djiA1 ASP 22 HA 0.02 0.04 0.51 -0.75 4.63 4.44 2djiA1 ASP 22 HB2 -0.00 0.11 0.17 -0.04 2.71 2.94 2djiA1 ASP 22 HB3 0.01 -0.04 -0.05 -0.04 2.70 2.58 2djiA1 THR 23 H 0.01 0.20 -0.31 -0.55 8.28 7.63 2djiA1 THR 23 HA -0.12 0.28 0.97 -0.75 4.39 4.76 2djiA1 THR 23 HB -0.04 -0.02 0.03 -0.04 4.32 4.24 2djiA1 THR 23 HG23 -0.65 -0.01 -0.22 -0.04 1.22 0.29 2djiA1 ILE 24 H -0.11 0.74 0.29 -0.55 8.25 8.63 2djiA1 ILE 24 HA 0.06 0.26 0.96 -0.75 4.18 4.71 2djiA1 ILE 24 HB 0.21 -0.02 0.01 -0.04 1.89 2.05 2djiA1 ILE 24 HG12 0.06 0.03 -0.18 -0.04 1.49 1.36 2djiA1 ILE 24 HG13 0.04 0.05 -0.31 -0.04 1.21 0.95 2djiA1 ILE 24 HG23 0.20 -0.04 -0.32 -0.04 0.93 0.72 2djiA1 ILE 24 HD13 0.05 -0.03 -0.19 -0.04 0.88 0.67 2djiA1 TYR 25 H 0.23 0.75 0.41 -0.55 8.29 9.13 2djiA1 TYR 25 HA -0.30 0.32 1.03 -0.75 4.56 4.86 2djiA1 TYR 25 HB2 -0.05 0.02 0.19 -0.04 3.06 3.18 2djiA1 TYR 25 HB3 -0.10 -0.16 0.12 -0.04 2.98 2.80 2djiA1 TYR 25 HD2 -0.10 0.05 -0.02 -0.04 7.15 7.05 2djiA1 TYR 25 HE2 -0.08 0.04 -0.16 -0.04 6.85 6.61 2djiA1 GLY 26 H -0.22 0.58 0.33 -0.55 8.43 8.57 2djiA1 GLY 26 HA2 0.10 -0.02 0.36 -0.51 4.01 3.95 2djiA1 GLY 26 HA3 0.22 0.08 0.58 -0.51 4.01 4.38 2djiA1 ILE 27 H 0.21 0.23 0.09 -0.55 8.25 8.23 2djiA1 ILE 27 HA 0.29 0.26 0.83 -0.75 4.18 4.82 2djiA1 ILE 27 HB 0.10 -0.16 0.01 -0.04 1.89 1.80 2djiA1 ILE 27 HG12 0.10 0.41 -0.16 -0.04 1.49 1.79 2djiA1 ILE 27 HG13 0.09 -0.23 -0.59 -0.04 1.21 0.44 2djiA1 ILE 27 HG23 0.08 0.07 -0.06 -0.04 0.93 0.99 2djiA1 ILE 27 HD13 0.04 -0.06 -0.34 -0.04 0.88 0.48 2djiA1 PRO 28 HA -0.09 -0.00 0.40 -0.51 4.44 4.24 2djiA1 PRO 28 HB2 -0.04 0.00 -0.06 -0.04 2.28 2.14 2djiA1 PRO 28 HB3 -0.14 0.09 0.02 -0.04 2.02 1.94 2djiA1 PRO 28 HG2 0.05 -0.00 0.05 -0.04 2.03 2.09 2djiA1 PRO 28 HG3 0.08 0.11 0.03 -0.04 2.03 2.20 2djiA1 PRO 28 HD2 0.18 0.13 0.20 -0.04 3.68 4.15 2djiA1 PRO 28 HD3 0.39 0.19 0.08 -0.04 3.65 4.26 2djiA1 SER 29 H -0.04 0.22 0.16 -0.55 8.46 8.25 2djiA1 SER 29 HA 0.00 0.20 0.53 -0.75 4.49 4.47 2djiA1 SER 29 HB2 0.01 0.25 -0.14 -0.04 3.95 4.03 2djiA1 SER 29 HB3 -0.00 -0.06 -0.09 -0.04 3.93 3.73 2djiA1 GLY 30 H 0.01 0.25 0.16 -0.55 8.43 8.30 2djiA1 GLY 30 HA2 -0.01 0.14 0.45 -0.51 4.01 4.08 2djiA1 GLY 30 HA3 0.00 0.13 0.38 -0.51 4.01 4.01 2djiA1 THR 31 H -0.01 0.10 -0.13 -0.55 8.28 7.69 2djiA1 THR 31 HA -0.04 0.17 0.53 -0.75 4.39 4.30 2djiA1 THR 31 HB -0.05 0.01 0.10 -0.04 4.32 4.34 2djiA1 THR 31 HG23 -0.03 0.03 -0.09 -0.04 1.22 1.09 2djiA1 LEU 32 H -0.03 0.29 -0.62 -0.55 8.37 7.47 2djiA1 LEU 32 HA -0.04 0.20 0.82 -0.75 4.35 4.58 2djiA1 LEU 32 HB2 -0.04 -0.01 -0.03 -0.04 1.64 1.52 2djiA1 LEU 32 HB3 -0.05 0.05 0.01 -0.04 1.64 1.61 2djiA1 LEU 32 HG -0.01 -0.20 -0.42 -0.04 1.64 0.97 2djiA1 LEU 32 HD13 0.03 0.01 -0.29 -0.04 0.93 0.64 2djiA1 LEU 32 HD23 -0.00 0.06 -0.09 -0.04 0.89 0.81 2djiA1 SER 33 H -0.04 0.23 0.11 -0.55 8.46 8.21 2djiA1 SER 33 HA -0.08 0.05 0.36 -0.75 4.49 4.07 2djiA1 SER 33 HB2 -0.04 0.05 0.02 -0.04 3.95 3.94 2djiA1 SER 33 HB3 -0.04 0.02 0.09 -0.04 3.93 3.96 2djiA1 SER 34 H -0.03 0.16 -0.15 -0.55 8.46 7.90 2djiA1 SER 34 HA -0.03 0.12 0.33 -0.75 4.49 4.16 2djiA1 SER 34 HB2 -0.01 -0.00 0.01 -0.04 3.95 3.90 2djiA1 SER 34 HB3 -0.00 -0.10 -0.19 -0.04 3.93 3.60 2djiA1 LEU 35 H -0.04 0.14 -0.33 -0.55 8.37 7.59 2djiA1 LEU 35 HA -0.03 0.03 0.45 -0.75 4.35 4.04 2djiA1 LEU 35 HB2 -0.04 0.09 0.10 -0.04 1.64 1.75 2djiA1 LEU 35 HB3 -0.04 0.08 -0.12 -0.04 1.64 1.53 2djiA1 LEU 35 HG -0.01 -0.12 -0.06 -0.04 1.64 1.41 2djiA1 LEU 35 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.82 2djiA1 LEU 35 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.79 2djiA1 MET 36 H -0.09 0.41 -0.04 -0.55 8.47 8.20 2djiA1 MET 36 HA -0.12 0.06 0.30 -0.75 4.52 4.01 2djiA1 MET 36 HB2 -0.17 0.01 0.02 -0.04 2.15 1.96 2djiA1 MET 36 HB3 -0.29 0.04 -0.05 -0.04 2.03 1.69 2djiA1 MET 36 HG2 -0.29 0.03 -0.11 -0.04 2.63 2.22 2djiA1 MET 36 HG3 -0.16 0.15 -0.03 -0.04 2.56 2.48 2djiA1 MET 36 HE3 -0.12 -0.01 -0.29 -0.04 2.10 1.63 2djiA1 ASP 37 H -0.07 0.48 -0.34 -0.55 8.40 7.92 2djiA1 ASP 37 HA -0.05 0.03 0.33 -0.75 4.63 4.18 2djiA1 ASP 37 HB2 -0.04 0.08 0.05 -0.04 2.71 2.75 2djiA1 ASP 37 HB3 -0.03 -0.04 -0.04 -0.04 2.70 2.55 2djiA1 ALA 38 H -0.05 0.32 -0.56 -0.55 8.40 7.57 2djiA1 ALA 38 HA -0.03 0.04 0.43 -0.75 4.34 4.02 2djiA1 ALA 38 HB3 -0.05 -0.00 -0.18 -0.04 1.41 1.14 2djiA1 MET 39 H -0.05 0.21 -0.28 -0.55 8.47 7.81 2djiA1 MET 39 HA -0.02 -0.08 0.35 -0.75 4.52 4.01 2djiA1 MET 39 HB2 -0.04 0.10 0.08 -0.04 2.15 2.25 2djiA1 MET 39 HB3 0.00 0.10 -0.04 -0.04 2.03 2.05 2djiA1 MET 39 HG2 -0.01 -0.03 -0.09 -0.04 2.63 2.46 2djiA1 MET 39 HG3 -0.05 -0.03 0.04 -0.04 2.56 2.47 2djiA1 MET 39 HE3 0.10 0.06 -0.50 -0.04 2.10 1.71 2djiA1 GLY 40 H -0.01 -0.01 0.17 -0.55 8.43 8.04 2djiA1 GLY 40 HA2 0.00 0.17 0.33 -0.51 4.01 4.00 2djiA1 GLY 40 HA3 -0.00 0.05 0.66 -0.51 4.01 4.21 2djiA1 GLU 41 H -0.00 0.04 0.11 -0.55 8.60 8.20 2djiA1 GLU 41 HA -0.00 -0.08 0.43 -0.75 4.29 3.88 2djiA1 GLU 41 HB2 -0.01 0.37 -0.54 -0.04 2.09 1.87 2djiA1 GLU 41 HB3 -0.01 -0.06 0.01 -0.04 1.99 1.89 2djiA1 GLU 41 HG2 -0.01 0.04 -0.03 -0.04 2.34 2.29 2djiA1 GLU 41 HG3 -0.00 -0.10 0.07 -0.04 2.34 2.26 2djiA1 GLU 42 H 0.00 0.12 0.15 -0.55 8.60 8.33 2djiA1 GLU 42 HA 0.01 0.01 0.33 -0.75 4.29 3.89 2djiA1 GLU 42 HB2 0.00 0.20 -0.07 -0.04 2.09 2.18 2djiA1 GLU 42 HB3 0.02 0.01 0.19 -0.04 1.99 2.18 2djiA1 GLU 42 HG2 0.01 -0.02 0.08 -0.04 2.34 2.37 2djiA1 GLU 42 HG3 0.00 0.01 -0.09 -0.04 2.34 2.22 2djiA1 GLU 43 H 0.01 -0.05 -0.45 -0.55 8.60 7.56 2djiA1 GLU 43 HA 0.01 -0.00 0.15 -0.75 4.29 3.70 2djiA1 GLU 43 HB2 0.02 0.20 -0.05 -0.04 2.09 2.21 2djiA1 GLU 43 HB3 0.01 0.01 0.10 -0.04 1.99 2.07 2djiA1 GLU 43 HG2 0.01 0.00 -0.05 -0.04 2.34 2.26 2djiA1 GLU 43 HG3 0.01 -0.16 -0.37 -0.04 2.34 1.78 2djiA1 ASN 44 H 0.00 0.55 -0.59 -0.55 8.53 7.94 2djiA1 ASN 44 HA 0.01 0.02 0.38 -0.75 4.76 4.41 2djiA1 ASN 44 HB2 -0.01 0.09 0.04 -0.04 2.88 2.96 2djiA1 ASN 44 HB3 -0.01 0.06 0.08 -0.04 2.79 2.88 2djiA1 ASN 44 HD21 0.00 0.16 -0.20 -0.04 7.03 6.95 2djiA1 ASN 44 HD22 0.00 0.03 -0.09 -0.04 7.74 7.64 2djiA1 ASN 45 H 0.01 0.11 0.12 -0.55 8.53 8.23 2djiA1 ASN 45 HA 0.01 0.24 0.89 -0.75 4.76 5.14 2djiA1 ASN 45 HB2 0.01 0.04 0.04 -0.04 2.88 2.92 2djiA1 ASN 45 HB3 0.01 0.00 0.10 -0.04 2.79 2.85 2djiA1 ASN 45 HD21 0.00 -0.02 -0.00 -0.04 7.03 6.97 2djiA1 ASN 45 HD22 0.01 0.01 -0.02 -0.04 7.74 7.69 2djiA1 VAL 46 H 0.01 -0.00 -0.21 -0.55 8.24 7.48 2djiA1 VAL 46 HA 0.00 0.20 0.63 -0.75 4.13 4.21 2djiA1 VAL 46 HB 0.00 -0.11 0.05 -0.04 2.12 2.02 2djiA1 VAL 46 HG13 0.02 -0.00 -0.28 -0.04 0.97 0.67 2djiA1 VAL 46 HG23 0.02 -0.00 -0.03 -0.04 0.95 0.89 2djiA1 LYS 47 H -0.02 0.82 0.32 -0.55 8.42 8.98 2djiA1 LYS 47 HA 0.03 0.12 0.87 -0.75 4.32 4.59 2djiA1 LYS 47 HB2 -0.07 0.10 0.12 -0.04 1.87 1.99 2djiA1 LYS 47 HB3 -0.04 -0.02 0.01 -0.04 1.79 1.70 2djiA1 LYS 47 HG2 0.01 -0.05 -0.09 -0.04 1.46 1.29 2djiA1 LYS 47 HG3 -0.01 0.12 -0.24 -0.04 1.46 1.29 2djiA1 LYS 47 HD2 -0.03 0.06 0.00 -0.04 1.69 1.68 2djiA1 LYS 47 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 2djiA1 LYS 47 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2djiA1 LYS 47 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.87 2djiA1 PHE 48 H 0.12 0.20 0.13 -0.55 8.34 8.23 2djiA1 PHE 48 HA -0.13 0.25 0.97 -0.75 4.62 4.95 2djiA1 PHE 48 HB2 -0.04 -0.01 -0.09 -0.04 3.15 2.98 2djiA1 PHE 48 HB3 -0.01 -0.00 0.07 -0.04 3.06 3.07 2djiA1 PHE 48 HD2 -0.00 0.03 -0.19 -0.04 7.28 7.07 2djiA1 PHE 48 HE2 0.02 -0.05 -0.33 -0.04 7.38 6.98 2djiA1 PHE 48 HZ 0.02 -0.19 -0.83 -0.04 7.32 6.28 2djiA1 LEU 49 H -0.77 0.77 0.25 -0.55 8.37 8.08 2djiA1 LEU 49 HA -0.94 0.18 0.87 -0.75 4.35 3.70 2djiA1 LEU 49 HB2 -0.77 0.05 -0.10 -0.04 1.64 0.77 2djiA1 LEU 49 HB3 -0.83 -0.11 0.09 -0.04 1.64 0.75 2djiA1 LEU 49 HG -1.22 0.08 -0.03 -0.04 1.64 0.43 2djiA1 LEU 49 HD13 -0.33 0.01 -0.13 -0.04 0.93 0.44 2djiA1 LEU 49 HD23 -0.33 -0.01 -0.29 -0.04 0.89 0.23 2djiA1 GLN 50 H -0.15 0.23 0.06 -0.55 8.47 8.06 2djiA1 GLN 50 HA -0.38 0.28 0.76 -0.75 4.36 4.26 2djiA1 GLN 50 HB2 0.26 -0.03 0.04 -0.04 2.15 2.38 2djiA1 GLN 50 HB3 0.22 0.01 0.12 -0.04 2.02 2.33 2djiA1 GLN 50 HG2 0.12 0.12 -0.11 -0.04 2.40 2.50 2djiA1 GLN 50 HG3 0.25 -0.03 0.18 -0.04 2.39 2.75 2djiA1 GLN 50 HE21 0.09 -0.04 -0.00 -0.04 6.97 6.98 2djiA1 GLN 50 HE22 0.10 0.04 -0.02 -0.04 7.69 7.77 2djiA1 VAL 51 H -0.02 0.40 0.28 -0.55 8.24 8.35 2djiA1 VAL 51 HA 0.06 0.22 0.75 -0.75 4.13 4.40 2djiA1 VAL 51 HB 0.05 -0.21 0.08 -0.04 2.12 1.99 2djiA1 VAL 51 HG13 0.04 0.06 -0.18 -0.04 0.97 0.84 2djiA1 VAL 51 HG23 0.05 -0.03 -0.23 -0.04 0.95 0.70 2djiA1 LYS 52 H 0.05 0.07 0.11 -0.55 8.42 8.10 2djiA1 LYS 52 HA 0.05 0.25 0.73 -0.75 4.32 4.60 2djiA1 LYS 52 HB2 0.03 -0.09 -0.08 -0.04 1.87 1.69 2djiA1 LYS 52 HB3 0.03 0.02 -0.01 -0.04 1.79 1.80 2djiA1 LYS 52 HG2 0.04 -0.07 -0.05 -0.04 1.46 1.34 2djiA1 LYS 52 HG3 0.03 0.16 -0.10 -0.04 1.46 1.51 2djiA1 LYS 52 HD2 0.05 0.04 -0.43 -0.04 1.69 1.31 2djiA1 LYS 52 HD3 0.04 0.07 -0.13 -0.04 1.68 1.62 2djiA1 LYS 52 HE2 0.03 0.00 -0.02 -0.04 2.99 2.96 2djiA1 LYS 52 HE3 0.04 -0.05 0.03 -0.04 2.99 2.97 2djiA1 HIS 53 H 0.09 0.11 0.03 -0.55 8.41 8.09 2djiA1 HIS 53 HA -0.02 0.21 0.79 -0.75 4.63 4.86 2djiA1 HIS 53 HB2 -0.09 0.11 -0.10 -0.04 3.26 3.14 2djiA1 HIS 53 HB3 -0.09 -0.09 0.13 -0.04 3.20 3.11 2djiA1 HIS 53 HD2 -0.16 0.07 0.03 -0.04 6.97 6.87 2djiA1 HIS 53 HE1 -0.83 0.08 0.08 -0.04 7.75 7.04 2djiA1 GLU 54 H -0.10 0.25 0.08 -0.55 8.60 8.29 2djiA1 GLU 54 HA 0.08 0.06 0.29 -0.75 4.29 3.97 2djiA1 GLU 54 HB2 0.15 0.01 0.06 -0.04 2.09 2.28 2djiA1 GLU 54 HB3 0.11 0.11 0.03 -0.04 1.99 2.20 2djiA1 GLU 54 HG2 0.08 -0.04 0.16 -0.04 2.34 2.51 2djiA1 GLU 54 HG3 0.08 -0.00 0.04 -0.04 2.34 2.41 2djiA1 GLU 55 H 0.51 0.07 -0.34 -0.55 8.60 8.30 2djiA1 GLU 55 HA 0.08 0.11 0.47 -0.75 4.29 4.19 2djiA1 GLU 55 HB2 0.01 -0.08 0.11 -0.04 2.09 2.10 2djiA1 GLU 55 HB3 0.08 0.08 0.17 -0.04 1.99 2.28 2djiA1 GLU 55 HG2 -0.41 -0.08 -0.00 -0.04 2.34 1.80 2djiA1 GLU 55 HG3 -0.12 0.03 -0.33 -0.04 2.34 1.88 2djiA1 VAL 56 H 0.06 0.32 -0.17 -0.55 8.24 7.90 2djiA1 VAL 56 HA -0.03 0.08 0.44 -0.75 4.13 3.87 2djiA1 VAL 56 HB 0.03 0.05 0.15 -0.04 2.12 2.31 2djiA1 VAL 56 HG13 -0.00 0.01 -0.09 -0.04 0.97 0.85 2djiA1 VAL 56 HG23 -0.06 -0.00 0.06 -0.04 0.95 0.91 2djiA1 GLY 57 H 0.04 0.19 -0.30 -0.55 8.43 7.80 2djiA1 GLY 57 HA2 0.01 0.11 0.37 -0.51 4.01 3.99 2djiA1 GLY 57 HA3 0.05 0.05 0.17 -0.51 4.01 3.76 2djiA1 ALA 58 H 0.00 0.44 -0.13 -0.55 8.40 8.16 2djiA1 ALA 58 HA -0.06 0.08 0.38 -0.75 4.34 3.98 2djiA1 ALA 58 HB3 -0.02 -0.00 0.09 -0.04 1.41 1.43 2djiA1 MET 59 H -0.05 0.57 -0.10 -0.55 8.47 8.34 2djiA1 MET 59 HA -0.06 0.05 0.38 -0.75 4.52 4.14 2djiA1 MET 59 HB2 -0.05 0.05 0.11 -0.04 2.15 2.23 2djiA1 MET 59 HB3 -0.03 -0.01 -0.05 -0.04 2.03 1.89 2djiA1 MET 59 HG2 0.00 -0.01 -0.05 -0.04 2.63 2.53 2djiA1 MET 59 HG3 -0.01 0.04 0.01 -0.04 2.56 2.56 2djiA1 MET 59 HE3 -0.05 0.03 -0.26 -0.04 2.10 1.79 2djiA1 ALA 60 H -0.19 0.48 -0.34 -0.55 8.40 7.80 2djiA1 ALA 60 HA -0.17 0.10 0.33 -0.75 4.34 3.86 2djiA1 ALA 60 HB3 -0.44 0.00 0.07 -0.04 1.41 1.00 2djiA1 ALA 61 H -0.49 0.46 -0.21 -0.55 8.40 7.62 2djiA1 ALA 61 HA -0.38 0.08 0.36 -0.75 4.34 3.64 2djiA1 ALA 61 HB3 -0.11 0.00 -0.10 -0.04 1.41 1.16 2djiA1 VAL 62 H -0.15 0.31 -0.39 -0.55 8.24 7.46 2djiA1 VAL 62 HA -0.07 0.18 0.48 -0.75 4.13 3.96 2djiA1 VAL 62 HB -0.07 0.00 0.11 -0.04 2.12 2.12 2djiA1 VAL 62 HG13 -0.06 -0.01 -0.17 -0.04 0.97 0.69 2djiA1 VAL 62 HG23 -0.08 0.10 -0.10 -0.04 0.95 0.82 2djiA1 MET 63 H -0.08 0.69 0.01 -0.55 8.47 8.54 2djiA1 MET 63 HA -0.10 -0.01 0.37 -0.75 4.52 4.02 2djiA1 MET 63 HB2 0.03 0.09 0.02 -0.04 2.15 2.25 2djiA1 MET 63 HB3 0.13 -0.02 0.02 -0.04 2.03 2.13 2djiA1 MET 63 HG2 -0.04 0.13 0.03 -0.04 2.63 2.71 2djiA1 MET 63 HG3 0.02 -0.09 -0.12 -0.04 2.56 2.33 2djiA1 MET 63 HE3 -0.06 -0.04 -0.19 -0.04 2.10 1.77 2djiA1 GLN 64 H -0.03 0.41 -0.53 -0.55 8.47 7.77 2djiA1 GLN 64 HA 0.16 0.04 0.24 -0.75 4.36 4.05 2djiA1 GLN 64 HB2 0.03 0.01 0.09 -0.04 2.15 2.24 2djiA1 GLN 64 HB3 0.02 0.19 0.05 -0.04 2.02 2.24 2djiA1 GLN 64 HG2 0.06 0.06 -0.28 -0.04 2.40 2.19 2djiA1 GLN 64 HG3 0.07 0.05 0.01 -0.04 2.39 2.48 2djiA1 GLN 64 HE21 0.11 -0.09 -0.19 -0.04 6.97 6.77 2djiA1 GLN 64 HE22 0.07 0.53 -0.41 -0.04 7.69 7.84 2djiA1 SER 65 H 0.01 0.31 -0.27 -0.55 8.46 7.97 2djiA1 SER 65 HA 0.05 0.19 0.39 -0.75 4.49 4.37 2djiA1 SER 65 HB2 -0.01 0.09 0.15 -0.04 3.95 4.14 2djiA1 SER 65 HB3 0.01 -0.05 -0.01 -0.04 3.93 3.84 2djiA1 LYS 66 H -0.04 0.32 -0.13 -0.55 8.42 8.01 2djiA1 LYS 66 HA -0.05 0.04 0.40 -0.75 4.32 3.96 2djiA1 LYS 66 HB2 -0.34 0.07 0.11 -0.04 1.87 1.66 2djiA1 LYS 66 HB3 -0.25 -0.08 0.06 -0.04 1.79 1.48 2djiA1 LYS 66 HG2 -0.07 0.03 0.01 -0.04 1.46 1.39 2djiA1 LYS 66 HG3 -0.09 0.15 -0.08 -0.04 1.46 1.40 2djiA1 LYS 66 HD2 -0.17 -0.04 0.01 -0.04 1.69 1.45 2djiA1 LYS 66 HD3 -0.09 -0.04 0.06 -0.04 1.68 1.56 2djiA1 LYS 66 HE2 -0.03 0.04 -0.07 -0.04 2.99 2.89 2djiA1 LYS 66 HE3 -0.06 -0.05 -0.15 -0.04 2.99 2.69 2djiA1 PHE 67 H 0.10 0.49 -0.45 -0.55 8.34 7.93 2djiA1 PHE 67 HA 0.12 0.05 0.59 -0.75 4.62 4.63 2djiA1 PHE 67 HB2 0.13 0.13 -0.01 -0.04 3.15 3.36 2djiA1 PHE 67 HB3 0.28 -0.01 0.10 -0.04 3.06 3.40 2djiA1 PHE 67 HD2 0.08 0.06 -0.13 -0.04 7.28 7.25 2djiA1 PHE 67 HE2 0.05 -0.08 -0.18 -0.04 7.38 7.13 2djiA1 PHE 67 HZ 0.00 -0.07 -0.16 -0.04 7.32 7.05 2djiA1 GLY 68 H 0.13 0.51 -0.63 -0.55 8.43 7.89 2djiA1 GLY 68 HA2 0.11 0.01 0.31 -0.51 4.01 3.94 2djiA1 GLY 68 HA3 0.20 0.00 0.50 -0.51 4.01 4.21 2djiA1 GLY 69 H 0.13 0.44 0.00 -0.55 8.43 8.45 2djiA1 GLY 69 HA2 -0.03 0.08 0.54 -0.51 4.01 4.09 2djiA1 GLY 69 HA3 0.02 0.01 0.26 -0.51 4.01 3.78 2djiA1 ASN 70 H 0.01 0.06 0.07 -0.55 8.53 8.12 2djiA1 ASN 70 HA 0.05 0.10 0.45 -0.75 4.76 4.60 2djiA1 ASN 70 HB2 0.03 -0.09 0.08 -0.04 2.88 2.86 2djiA1 ASN 70 HB3 0.05 0.11 0.11 -0.04 2.79 3.02 2djiA1 ASN 70 HD21 -0.00 -0.04 0.08 -0.04 7.03 7.03 2djiA1 ASN 70 HD22 0.01 -0.05 0.12 -0.04 7.74 7.79 2djiA1 LEU 71 H 0.07 0.14 0.04 -0.55 8.37 8.07 2djiA1 LEU 71 HA 0.02 0.09 0.40 -0.75 4.35 4.11 2djiA1 LEU 71 HB2 0.05 0.04 0.08 -0.04 1.64 1.77 2djiA1 LEU 71 HB3 0.07 -0.03 0.03 -0.04 1.64 1.67 2djiA1 LEU 71 HG -0.02 0.04 -0.34 -0.04 1.64 1.29 2djiA1 LEU 71 HD13 -0.05 -0.01 -0.16 -0.04 0.93 0.67 2djiA1 LEU 71 HD23 -0.11 -0.02 -0.04 -0.04 0.89 0.67 2djiA1 GLY 72 H 0.01 0.20 0.22 -0.55 8.43 8.32 2djiA1 GLY 72 HA2 0.10 0.16 0.74 -0.51 4.01 4.50 2djiA1 GLY 72 HA3 0.04 0.14 0.41 -0.51 4.01 4.09 2djiA1 VAL 73 H 0.15 0.42 0.32 -0.55 8.24 8.58 2djiA1 VAL 73 HA 0.02 0.29 1.05 -0.75 4.13 4.74 2djiA1 VAL 73 HB 0.07 0.04 0.11 -0.04 2.12 2.30 2djiA1 VAL 73 HG13 0.04 -0.04 -0.16 -0.04 0.97 0.77 2djiA1 VAL 73 HG23 0.02 0.01 -0.19 -0.04 0.95 0.75 2djiA1 THR 74 H 0.02 0.68 0.41 -0.55 8.28 8.84 2djiA1 THR 74 HA 0.12 0.29 1.07 -0.75 4.39 5.11 2djiA1 THR 74 HB -0.01 0.09 -0.13 -0.04 4.32 4.24 2djiA1 THR 74 HG23 -0.03 -0.01 -0.03 -0.04 1.22 1.10 2djiA1 VAL 75 H 0.12 0.65 0.36 -0.55 8.24 8.82 2djiA1 VAL 75 HA 0.06 0.30 1.16 -0.75 4.13 4.89 2djiA1 VAL 75 HB 0.06 -0.06 -0.02 -0.04 2.12 2.06 2djiA1 VAL 75 HG13 0.08 0.01 -0.22 -0.04 0.97 0.79 2djiA1 VAL 75 HG23 0.19 0.02 -0.16 -0.04 0.95 0.96 2djiA1 GLY 76 H 0.05 0.61 0.29 -0.55 8.43 8.83 2djiA1 GLY 76 HA2 0.07 0.08 0.68 -0.51 4.01 4.33 2djiA1 GLY 76 HA3 0.07 0.12 -0.10 -0.51 4.01 3.58 2djiA1 SER 77 H 0.03 0.16 0.04 -0.55 8.46 8.14 2djiA1 SER 77 HA -0.00 0.03 0.33 -0.75 4.49 4.10 2djiA1 SER 77 HB2 -0.01 -0.05 0.02 -0.04 3.95 3.87 2djiA1 SER 77 HB3 0.01 0.12 0.03 -0.04 3.93 4.04 2djiA1 GLY 78 H -0.04 -0.01 -0.05 -0.55 8.43 7.78 2djiA1 GLY 78 HA2 -0.04 0.25 0.37 -0.51 4.01 4.08 2djiA1 GLY 78 HA3 -0.07 -0.03 0.24 -0.51 4.01 3.65 2djiA1 GLY 79 H -0.06 0.15 0.17 -0.55 8.43 8.15 2djiA1 GLY 79 HA2 -0.09 0.03 0.31 -0.51 4.01 3.75 2djiA1 GLY 79 HA3 -0.11 0.21 0.70 -0.51 4.01 4.30 2djiA1 PRO 80 HA -0.18 0.07 0.44 -0.51 4.44 4.25 2djiA1 PRO 80 HB2 -0.24 0.04 -0.03 -0.04 2.28 2.01 2djiA1 PRO 80 HB3 -0.16 0.06 0.09 -0.04 2.02 1.97 2djiA1 PRO 80 HG2 -0.10 -0.03 0.04 -0.04 2.03 1.90 2djiA1 PRO 80 HG3 -0.10 0.07 0.07 -0.04 2.03 2.03 2djiA1 PRO 80 HD2 -0.12 0.48 0.41 -0.04 3.68 4.41 2djiA1 PRO 80 HD3 -0.13 0.10 0.19 -0.04 3.65 3.77 2djiA1 GLY 81 H -0.07 0.28 -0.33 -0.55 8.43 7.77 2djiA1 GLY 81 HA2 0.01 0.07 0.52 -0.51 4.01 4.09 2djiA1 GLY 81 HA3 0.01 -0.14 0.30 -0.51 4.01 3.67 2djiA1 ALA 82 H -0.00 0.47 -0.35 -0.55 8.40 7.97 2djiA1 ALA 82 HA 0.10 0.05 0.33 -0.75 4.34 4.08 2djiA1 ALA 82 HB3 0.05 0.05 -0.00 -0.04 1.41 1.46 2djiA1 SER 83 H -0.00 0.51 -0.11 -0.55 8.46 8.32 2djiA1 SER 83 HA 0.11 0.08 0.42 -0.75 4.49 4.34 2djiA1 SER 83 HB2 0.01 -0.01 0.03 -0.04 3.95 3.95 2djiA1 SER 83 HB3 -0.04 0.00 0.04 -0.04 3.93 3.89 2djiA1 HIS 84 H 0.11 0.35 -0.52 -0.55 8.41 7.80 2djiA1 HIS 84 HA 0.12 0.05 0.43 -0.75 4.63 4.48 2djiA1 HIS 84 HB2 0.00 0.23 0.21 -0.04 3.26 3.66 2djiA1 HIS 84 HB3 0.06 -0.25 -0.00 -0.04 3.20 2.97 2djiA1 HIS 84 HD2 0.12 0.02 0.00 -0.04 6.97 7.06 2djiA1 HIS 84 HE1 -0.26 0.03 0.02 -0.04 7.75 7.50 2djiA1 LEU 85 H 0.21 0.44 -0.60 -0.55 8.37 7.87 2djiA1 LEU 85 HA 0.09 0.04 0.38 -0.75 4.35 4.10 2djiA1 LEU 85 HB2 0.03 0.13 -0.06 -0.04 1.64 1.70 2djiA1 LEU 85 HB3 -0.04 -0.06 -0.00 -0.04 1.64 1.50 2djiA1 LEU 85 HG 0.12 0.15 0.03 -0.04 1.64 1.89 2djiA1 LEU 85 HD13 0.04 -0.01 -0.20 -0.04 0.93 0.71 2djiA1 LEU 85 HD23 0.07 -0.01 -0.24 -0.04 0.89 0.66 2djiA1 ILE 86 H 0.26 0.44 -0.40 -0.55 8.25 8.00 2djiA1 ILE 86 HA 0.22 0.03 0.20 -0.75 4.18 3.87 2djiA1 ILE 86 HB 0.32 0.14 0.13 -0.04 1.89 2.44 2djiA1 ILE 86 HG12 0.06 -0.03 -0.19 -0.04 1.49 1.29 2djiA1 ILE 86 HG13 0.57 -0.02 0.02 -0.04 1.21 1.74 2djiA1 ILE 86 HG23 0.14 0.01 0.01 -0.04 0.93 1.05 2djiA1 ILE 86 HD13 0.08 0.01 -0.00 -0.04 0.88 0.93 2djiA1 ASN 87 H 0.12 0.19 -0.12 -0.55 8.53 8.17 2djiA1 ASN 87 HA 0.21 0.08 0.39 -0.75 4.76 4.69 2djiA1 ASN 87 HB2 0.09 0.02 0.06 -0.04 2.88 3.00 2djiA1 ASN 87 HB3 0.18 0.00 -0.03 -0.04 2.79 2.90 2djiA1 ASN 87 HD21 0.04 0.02 0.01 -0.04 7.03 7.07 2djiA1 ASN 87 HD22 0.09 -0.04 0.01 -0.04 7.74 7.76 2djiA1 GLY 88 H 0.04 0.25 -0.23 -0.55 8.43 7.94 2djiA1 GLY 88 HA2 0.00 0.05 0.43 -0.51 4.01 3.99 2djiA1 GLY 88 HA3 -0.03 0.02 0.14 -0.51 4.01 3.63 2djiA1 LEU 89 H -0.07 0.43 -0.13 -0.55 8.37 8.06 2djiA1 LEU 89 HA -0.16 0.12 0.40 -0.75 4.35 3.96 2djiA1 LEU 89 HB2 -0.30 0.03 -0.03 -0.04 1.64 1.31 2djiA1 LEU 89 HB3 -0.35 0.01 -0.07 -0.04 1.64 1.19 2djiA1 LEU 89 HG -0.25 0.11 -0.16 -0.04 1.64 1.30 2djiA1 LEU 89 HD13 -0.94 -0.01 -0.16 -0.04 0.93 -0.22 2djiA1 LEU 89 HD23 -0.17 0.00 -0.19 -0.04 0.89 0.49 2djiA1 TYR 90 H -0.00 0.64 -0.07 -0.55 8.29 8.31 2djiA1 TYR 90 HA -0.30 0.08 0.45 -0.75 4.56 4.04 2djiA1 TYR 90 HB2 -0.69 0.10 0.12 -0.04 3.06 2.55 2djiA1 TYR 90 HB3 -1.92 -0.03 -0.06 -0.04 2.98 0.94 2djiA1 TYR 90 HD2 -0.16 0.04 0.01 -0.04 7.15 6.99 2djiA1 TYR 90 HE2 0.14 0.02 -0.01 -0.04 6.85 6.96 2djiA1 ASP 91 H -0.17 0.37 -0.35 -0.55 8.40 7.70 2djiA1 ASP 91 HA 0.02 -0.11 0.44 -0.75 4.63 4.22 2djiA1 ASP 91 HB2 0.17 -0.02 0.15 -0.04 2.71 2.97 2djiA1 ASP 91 HB3 0.00 0.21 0.16 -0.04 2.70 3.03 2djiA1 ALA 92 H -0.10 0.41 -0.23 -0.55 8.40 7.94 2djiA1 ALA 92 HA -0.05 0.03 0.36 -0.75 4.34 3.92 2djiA1 ALA 92 HB3 -0.09 0.09 0.03 -0.04 1.41 1.39 2djiA1 ALA 93 H -0.17 0.48 -0.16 -0.55 8.40 8.00 2djiA1 ALA 93 HA -0.12 0.07 0.50 -0.75 4.34 4.04 2djiA1 ALA 93 HB3 -0.25 0.01 0.16 -0.04 1.41 1.28 2djiA1 MET 94 H -0.11 0.50 -0.06 -0.55 8.47 8.26 2djiA1 MET 94 HA -0.02 0.11 0.49 -0.75 4.52 4.34 2djiA1 MET 94 HB2 0.05 -0.05 0.14 -0.04 2.15 2.26 2djiA1 MET 94 HB3 0.07 -0.08 0.05 -0.04 2.03 2.02 2djiA1 MET 94 HG2 0.02 0.03 0.02 -0.04 2.63 2.66 2djiA1 MET 94 HG3 -0.05 0.16 0.10 -0.04 2.56 2.73 2djiA1 MET 94 HE3 0.11 0.02 -0.05 -0.04 2.10 2.14 2djiA1 ASP 95 H -0.02 0.40 -0.27 -0.55 8.40 7.97 2djiA1 ASP 95 HA 0.02 0.02 0.67 -0.75 4.63 4.59 2djiA1 ASP 95 HB2 -0.00 0.16 0.12 -0.04 2.71 2.94 2djiA1 ASP 95 HB3 0.00 0.03 0.05 -0.04 2.70 2.74 2djiA1 ASN 96 H -0.03 0.23 -0.40 -0.55 8.53 7.78 2djiA1 ASN 96 HA -0.04 0.22 0.45 -0.75 4.76 4.64 2djiA1 ASN 96 HB2 -0.00 0.05 0.03 -0.04 2.88 2.92 2djiA1 ASN 96 HB3 -0.01 0.01 0.28 -0.04 2.79 3.02 2djiA1 ASN 96 HD21 -0.00 -0.08 -0.03 -0.04 7.03 6.88 2djiA1 ASN 96 HD22 0.01 -0.08 -0.10 -0.04 7.74 7.52 2djiA1 ILE 97 H -0.04 0.45 0.01 -0.55 8.25 8.12 2djiA1 ILE 97 HA -0.02 0.24 0.81 -0.75 4.18 4.45 2djiA1 ILE 97 HB -0.05 -0.18 0.02 -0.04 1.89 1.64 2djiA1 ILE 97 HG12 -0.02 -0.09 -0.31 -0.04 1.49 1.03 2djiA1 ILE 97 HG13 -0.03 -0.11 -0.10 -0.04 1.21 0.92 2djiA1 ILE 97 HG23 -0.03 0.07 -0.10 -0.04 0.93 0.83 2djiA1 ILE 97 HD13 -0.01 0.05 -0.16 -0.04 0.88 0.72 2djiA1 PRO 98 HA -0.06 0.25 0.53 -0.51 4.44 4.65 2djiA1 PRO 98 HB2 -0.05 -0.08 -0.18 -0.04 2.28 1.93 2djiA1 PRO 98 HB3 -0.04 0.23 -0.14 -0.04 2.02 2.03 2djiA1 PRO 98 HG2 -0.01 -0.02 0.09 -0.04 2.03 2.05 2djiA1 PRO 98 HG3 -0.00 0.05 0.07 -0.04 2.03 2.12 2djiA1 PRO 98 HD2 -0.01 0.07 0.22 -0.04 3.68 3.92 2djiA1 PRO 98 HD3 -0.01 0.21 0.14 -0.04 3.65 3.94 2djiA1 VAL 99 H -0.07 0.49 0.29 -0.55 8.24 8.39 2djiA1 VAL 99 HA -0.05 0.15 0.50 -0.75 4.13 3.98 2djiA1 VAL 99 HB -0.06 0.17 -0.26 -0.04 2.12 1.92 2djiA1 VAL 99 HG13 -0.09 -0.02 -0.21 -0.04 0.97 0.61 2djiA1 VAL 99 HG23 -0.06 -0.01 -0.24 -0.04 0.95 0.60 2djiA1 VAL 100 H -0.04 0.69 0.30 -0.55 8.24 8.64 2djiA1 VAL 100 HA -0.06 0.23 1.11 -0.75 4.13 4.65 2djiA1 VAL 100 HB -0.04 0.05 0.18 -0.04 2.12 2.26 2djiA1 VAL 100 HG13 -0.04 -0.03 -0.18 -0.04 0.97 0.67 2djiA1 VAL 100 HG23 -0.14 0.01 -0.17 -0.04 0.95 0.61 2djiA1 ALA 101 H -0.04 0.80 0.37 -0.55 8.40 8.99 2djiA1 ALA 101 HA -0.02 0.30 1.07 -0.75 4.34 4.94 2djiA1 ALA 101 HB3 -0.08 -0.02 -0.04 -0.04 1.41 1.23 2djiA1 ILE 102 H 0.02 0.70 0.36 -0.55 8.25 8.78 2djiA1 ILE 102 HA 0.02 0.20 1.04 -0.75 4.18 4.68 2djiA1 ILE 102 HB 0.03 -0.04 0.12 -0.04 1.89 1.96 2djiA1 ILE 102 HG12 0.01 0.05 -0.21 -0.04 1.49 1.29 2djiA1 ILE 102 HG13 0.01 -0.01 -0.11 -0.04 1.21 1.06 2djiA1 ILE 102 HG23 0.01 -0.03 -0.21 -0.04 0.93 0.66 2djiA1 ILE 102 HD13 0.01 0.02 -0.11 -0.04 0.88 0.75 2djiA1 LEU 103 H 0.02 0.83 0.37 -0.55 8.37 9.05 2djiA1 LEU 103 HA 0.04 0.16 0.93 -0.75 4.35 4.72 2djiA1 LEU 103 HB2 0.02 -0.11 0.16 -0.04 1.64 1.67 2djiA1 LEU 103 HB3 0.04 -0.03 0.05 -0.04 1.64 1.66 2djiA1 LEU 103 HG 0.08 0.07 -0.16 -0.04 1.64 1.59 2djiA1 LEU 103 HD13 0.12 -0.03 -0.12 -0.04 0.93 0.87 2djiA1 LEU 103 HD23 0.15 -0.01 -0.22 -0.04 0.89 0.76 2djiA1 GLY 104 H 0.00 0.61 0.23 -0.55 8.43 8.73 2djiA1 GLY 104 HA2 -0.03 0.23 0.61 -0.51 4.01 4.30 2djiA1 GLY 104 HA3 -0.02 -0.10 0.30 -0.51 4.01 3.67 2djiA1 SER 105 H -0.07 0.47 0.35 -0.55 8.46 8.65 2djiA1 SER 105 HA -0.07 0.03 0.68 -0.75 4.49 4.38 2djiA1 SER 105 HB2 -0.07 0.08 -0.19 -0.04 3.95 3.73 2djiA1 SER 105 HB3 -0.12 -0.05 -0.42 -0.04 3.93 3.30 2djiA1 ARG 106 H -0.08 0.16 0.18 -0.55 8.46 8.17 2djiA1 ARG 106 HA -0.05 0.06 0.49 -0.75 4.34 4.09 2djiA1 ARG 106 HB2 -0.05 -0.05 0.01 -0.04 1.90 1.76 2djiA1 ARG 106 HB3 -0.03 0.05 0.07 -0.04 1.80 1.84 2djiA1 ARG 106 HG2 -0.08 0.05 0.02 -0.04 1.67 1.62 2djiA1 ARG 106 HG3 -0.05 0.10 -0.16 -0.04 1.67 1.53 2djiA1 ARG 106 HD2 -0.03 -0.15 -0.00 -0.04 3.22 3.00 2djiA1 ARG 106 HD3 -0.02 0.14 -0.03 -0.04 3.22 3.27 2djiA1 PRO 107 HA -0.17 -0.12 0.49 -0.51 4.44 4.13 2djiA1 PRO 107 HB2 -0.03 0.01 0.05 -0.04 2.28 2.26 2djiA1 PRO 107 HB3 -0.05 0.06 0.09 -0.04 2.02 2.08 2djiA1 PRO 107 HG2 -0.02 -0.01 0.05 -0.04 2.03 2.01 2djiA1 PRO 107 HG3 -0.01 0.14 0.06 -0.04 2.03 2.18 2djiA1 PRO 107 HD2 -0.02 0.13 0.22 -0.04 3.68 3.98 2djiA1 PRO 107 HD3 -0.03 0.16 0.20 -0.04 3.65 3.94 2djiA1 GLN 108 H -0.17 0.06 0.16 -0.55 8.47 7.97 2djiA1 GLN 108 HA -0.07 0.11 0.37 -0.75 4.36 4.02 2djiA1 GLN 108 HB2 0.07 -0.02 0.15 -0.04 2.15 2.30 2djiA1 GLN 108 HB3 0.11 -0.04 0.12 -0.04 2.02 2.16 2djiA1 GLN 108 HG2 0.09 0.06 -0.21 -0.04 2.40 2.29 2djiA1 GLN 108 HG3 0.14 0.07 0.05 -0.04 2.39 2.61 2djiA1 GLN 108 HE21 0.19 -0.03 0.11 -0.04 6.97 7.20 2djiA1 GLN 108 HE22 0.29 0.15 0.07 -0.04 7.69 8.16 2djiA1 ARG 109 H 0.01 0.02 -0.21 -0.55 8.46 7.73 2djiA1 ARG 109 HA 0.02 0.13 0.36 -0.75 4.34 4.10 2djiA1 ARG 109 HB2 0.02 0.08 0.06 -0.04 1.90 2.02 2djiA1 ARG 109 HB3 0.03 -0.03 0.08 -0.04 1.80 1.84 2djiA1 ARG 109 HG2 0.00 -0.16 -0.07 -0.04 1.67 1.40 2djiA1 ARG 109 HG3 0.01 0.07 -0.22 -0.04 1.67 1.48 2djiA1 ARG 109 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 2djiA1 ARG 109 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.16 2djiA1 GLU 110 H -0.01 0.39 -0.40 -0.55 8.60 8.03 2djiA1 GLU 110 HA 0.00 0.18 0.63 -0.75 4.29 4.35 2djiA1 GLU 110 HB2 -0.02 0.09 -0.04 -0.04 2.09 2.08 2djiA1 GLU 110 HB3 -0.00 -0.10 0.01 -0.04 1.99 1.85 2djiA1 GLU 110 HG2 0.01 0.06 -0.05 -0.04 2.34 2.32 2djiA1 GLU 110 HG3 0.00 -0.07 -0.09 -0.04 2.34 2.14 2djiA1 LEU 111 H -0.02 0.37 -0.20 -0.55 8.37 7.98 2djiA1 LEU 111 HA -0.03 -0.12 0.34 -0.75 4.35 3.79 2djiA1 LEU 111 HB2 -0.00 0.16 0.11 -0.04 1.64 1.87 2djiA1 LEU 111 HB3 -0.01 -0.04 0.01 -0.04 1.64 1.55 2djiA1 LEU 111 HG -0.05 0.04 -0.02 -0.04 1.64 1.57 2djiA1 LEU 111 HD13 -0.03 -0.00 0.01 -0.04 0.93 0.87 2djiA1 LEU 111 HD23 -0.06 -0.02 -0.07 -0.04 0.89 0.70 2djiA1 ASN 112 H -0.02 0.03 0.12 -0.55 8.53 8.12 2djiA1 ASN 112 HA -0.01 -0.04 0.33 -0.75 4.76 4.28 2djiA1 ASN 112 HB2 0.00 0.32 0.06 -0.04 2.88 3.23 2djiA1 ASN 112 HB3 -0.00 0.00 0.16 -0.04 2.79 2.92 2djiA1 ASN 112 HD21 0.01 -0.02 -0.09 -0.04 7.03 6.88 2djiA1 ASN 112 HD22 0.01 0.12 -0.16 -0.04 7.74 7.67 2djiA1 MET 113 H -0.01 0.38 -0.41 -0.55 8.47 7.89 2djiA1 MET 113 HA 0.00 0.19 0.63 -0.75 4.52 4.60 2djiA1 MET 113 HB2 0.00 -0.02 0.02 -0.04 2.15 2.11 2djiA1 MET 113 HB3 0.01 -0.03 0.07 -0.04 2.03 2.04 2djiA1 MET 113 HG2 0.00 0.16 -0.36 -0.04 2.63 2.40 2djiA1 MET 113 HG3 0.01 0.02 0.05 -0.04 2.56 2.59 2djiA1 MET 113 HE3 0.01 -0.02 0.01 -0.04 2.10 2.05 2djiA1 ASP 114 H -0.01 -0.05 -0.26 -0.55 8.40 7.54 2djiA1 ASP 114 HA -0.01 0.02 0.29 -0.75 4.63 4.17 2djiA1 ASP 114 HB2 0.00 0.23 -0.03 -0.04 2.71 2.87 2djiA1 ASP 114 HB3 0.00 -0.02 0.23 -0.04 2.70 2.87 2djiA1 ALA 115 H -0.00 -0.05 -0.13 -0.55 8.40 7.67 2djiA1 ALA 115 HA 0.04 0.21 0.54 -0.75 4.34 4.37 2djiA1 ALA 115 HB3 0.03 -0.01 0.04 -0.04 1.41 1.42 2djiA1 PHE 116 H 0.18 0.12 0.11 -0.55 8.34 8.20 2djiA1 PHE 116 HA -0.02 0.08 0.47 -0.75 4.62 4.41 2djiA1 PHE 116 HB2 -0.01 0.06 0.12 -0.04 3.15 3.27 2djiA1 PHE 116 HB3 -0.02 -0.03 0.14 -0.04 3.06 3.12 2djiA1 PHE 116 HD2 -0.02 -0.00 -0.02 -0.04 7.28 7.20 2djiA1 PHE 116 HE2 -0.02 -0.01 -0.02 -0.04 7.38 7.30 2djiA1 PHE 116 HZ -0.02 0.01 -0.01 -0.04 7.32 7.26 2djiA1 GLN 117 H -0.52 0.18 0.18 -0.55 8.47 7.77 2djiA1 GLN 117 HA -0.40 0.03 0.27 -0.75 4.36 3.52 2djiA1 GLN 117 HB2 -1.54 -0.02 -0.07 -0.04 2.15 0.48 2djiA1 GLN 117 HB3 -0.61 0.08 -0.07 -0.04 2.02 1.38 2djiA1 GLN 117 HG2 -0.24 -0.00 0.09 -0.04 2.40 2.21 2djiA1 GLN 117 HG3 -0.30 -0.03 0.09 -0.04 2.39 2.11 2djiA1 GLN 117 HE21 -0.02 -0.05 0.02 -0.04 6.97 6.88 2djiA1 GLN 117 HE22 -0.12 -0.06 0.02 -0.04 7.69 7.49 2djiA1 GLU 118 H -0.15 0.37 -0.45 -0.55 8.60 7.83 2djiA1 GLU 118 HA -0.09 0.03 0.76 -0.75 4.29 4.23 2djiA1 GLU 118 HB2 -0.05 0.09 -0.28 -0.04 2.09 1.81 2djiA1 GLU 118 HB3 -0.04 0.05 -0.09 -0.04 1.99 1.86 2djiA1 GLU 118 HG2 -0.05 -0.03 -0.09 -0.04 2.34 2.13 2djiA1 GLU 118 HG3 -0.03 0.16 -0.26 -0.04 2.34 2.17 2djiA1 LEU 119 H -0.07 0.26 0.17 -0.55 8.37 8.18 2djiA1 LEU 119 HA -0.05 0.11 0.51 -0.75 4.35 4.16 2djiA1 LEU 119 HB2 -0.06 0.03 0.06 -0.04 1.64 1.64 2djiA1 LEU 119 HB3 -0.07 0.11 -0.39 -0.04 1.64 1.25 2djiA1 LEU 119 HG -0.06 -0.00 -0.61 -0.04 1.64 0.93 2djiA1 LEU 119 HD13 -0.07 0.02 -0.13 -0.04 0.93 0.70 2djiA1 LEU 119 HD23 -0.09 -0.04 -0.19 -0.04 0.89 0.54 2djiA1 ASN 120 H -0.04 0.23 0.13 -0.55 8.53 8.30 2djiA1 ASN 120 HA -0.04 0.07 0.68 -0.75 4.76 4.71 2djiA1 ASN 120 HB2 -0.03 0.04 0.13 -0.04 2.88 2.99 2djiA1 ASN 120 HB3 -0.03 0.05 0.23 -0.04 2.79 3.00 2djiA1 ASN 120 HD21 -0.02 0.05 -0.00 -0.04 7.03 7.01 2djiA1 ASN 120 HD22 -0.02 0.05 0.04 -0.04 7.74 7.76 2djiA1 GLN 121 H -0.04 0.22 0.18 -0.55 8.47 8.28 2djiA1 GLN 121 HA -0.07 0.19 0.73 -0.75 4.36 4.46 2djiA1 GLN 121 HB2 -0.03 0.04 0.01 -0.04 2.15 2.13 2djiA1 GLN 121 HB3 -0.05 0.01 0.10 -0.04 2.02 2.04 2djiA1 GLN 121 HG2 -0.06 -0.00 -0.14 -0.04 2.40 2.15 2djiA1 GLN 121 HG3 -0.05 0.16 -0.06 -0.04 2.39 2.39 2djiA1 GLN 121 HE21 -0.04 0.50 0.13 -0.04 6.97 7.51 2djiA1 GLN 121 HE22 -0.05 -0.01 0.05 -0.04 7.69 7.64 2djiA1 ASN 122 H -0.04 0.04 -0.20 -0.55 8.53 7.79 2djiA1 ASN 122 HA -0.02 0.10 0.33 -0.75 4.76 4.41 2djiA1 ASN 122 HB2 -0.03 -0.07 0.05 -0.04 2.88 2.80 2djiA1 ASN 122 HB3 -0.03 0.05 0.01 -0.04 2.79 2.78 2djiA1 ASN 122 HD21 -0.05 0.32 -0.01 -0.04 7.03 7.25 2djiA1 ASN 122 HD22 -0.03 -0.13 -0.16 -0.04 7.74 7.37 2djiA1 PRO 123 HA -0.02 0.11 0.43 -0.51 4.44 4.45 2djiA1 PRO 123 HB2 -0.05 0.04 -0.06 -0.04 2.28 2.17 2djiA1 PRO 123 HB3 -0.03 0.06 0.03 -0.04 2.02 2.05 2djiA1 PRO 123 HG2 -0.03 0.07 0.01 -0.04 2.03 2.03 2djiA1 PRO 123 HG3 -0.02 0.06 -0.02 -0.04 2.03 2.01 2djiA1 PRO 123 HD2 -0.05 0.25 -0.20 -0.04 3.68 3.64 2djiA1 PRO 123 HD3 -0.03 -0.03 -0.02 -0.04 3.65 3.53 2djiA1 MET 124 H -0.12 0.13 -0.48 -0.55 8.47 7.46 2djiA1 MET 124 HA -0.21 0.03 0.26 -0.75 4.52 3.84 2djiA1 MET 124 HB2 -0.23 -0.05 0.07 -0.04 2.15 1.89 2djiA1 MET 124 HB3 -0.44 0.07 0.02 -0.04 2.03 1.63 2djiA1 MET 124 HG2 -1.41 0.03 -0.19 -0.04 2.63 1.02 2djiA1 MET 124 HG3 -0.37 -0.02 -0.00 -0.04 2.56 2.13 2djiA1 MET 124 HE3 -0.11 -0.00 -0.02 -0.04 2.10 1.93 2djiA1 TYR 125 H -0.07 0.22 -0.23 -0.55 8.29 7.66 2djiA1 TYR 125 HA 0.03 0.22 0.96 -0.75 4.56 5.02 2djiA1 TYR 125 HB2 -0.01 0.04 -0.04 -0.04 3.06 3.00 2djiA1 TYR 125 HB3 -0.04 0.00 0.07 -0.04 2.98 2.98 2djiA1 TYR 125 HD2 0.04 0.03 -0.09 -0.04 7.15 7.08 2djiA1 TYR 125 HE2 0.08 -0.01 -0.10 -0.04 6.85 6.78 2djiA1 ASP 126 H 0.03 0.32 -0.20 -0.55 8.40 8.00 2djiA1 ASP 126 HA 0.02 0.06 0.30 -0.75 4.63 4.25 2djiA1 ASP 126 HB2 0.01 0.12 0.13 -0.04 2.71 2.92 2djiA1 ASP 126 HB3 0.03 -0.00 0.04 -0.04 2.70 2.73 2djiA1 HIS 127 H 0.14 0.09 -0.27 -0.55 8.41 7.83 2djiA1 HIS 127 HA -0.01 0.10 0.37 -0.75 4.63 4.34 2djiA1 HIS 127 HB2 0.02 -0.03 0.05 -0.04 3.26 3.27 2djiA1 HIS 127 HB3 0.03 -0.03 0.01 -0.04 3.20 3.17 2djiA1 HIS 127 HD2 0.05 -0.03 -0.13 -0.04 6.97 6.81 2djiA1 HIS 127 HE1 0.02 -0.01 -0.00 -0.04 7.75 7.72 2djiA1 ILE 128 H -0.04 0.09 -0.26 -0.55 8.25 7.49 2djiA1 ILE 128 HA -0.33 0.28 0.94 -0.75 4.18 4.31 2djiA1 ILE 128 HB -0.41 -0.00 0.07 -0.04 1.89 1.51 2djiA1 ILE 128 HG12 -0.07 -0.07 0.03 -0.04 1.49 1.34 2djiA1 ILE 128 HG13 -0.16 0.12 -0.22 -0.04 1.21 0.91 2djiA1 ILE 128 HG23 -0.85 -0.03 -0.09 -0.04 0.93 -0.08 2djiA1 ILE 128 HD13 -0.46 -0.01 -0.20 -0.04 0.88 0.17 2djiA1 ALA 129 H -0.05 0.31 -0.06 -0.55 8.40 8.05 2djiA1 ALA 129 HA -0.08 0.08 0.66 -0.75 4.34 4.25 2djiA1 ALA 129 HB3 -0.00 -0.02 0.02 -0.04 1.41 1.37 2djiA1 VAL 130 H -0.02 0.57 0.27 -0.55 8.24 8.50 2djiA1 VAL 130 HA -0.01 0.18 0.69 -0.75 4.13 4.23 2djiA1 VAL 130 HB -0.00 -0.02 0.01 -0.04 2.12 2.06 2djiA1 VAL 130 HG13 -0.04 0.03 -0.12 -0.04 0.97 0.79 2djiA1 VAL 130 HG23 -0.02 0.03 -0.46 -0.04 0.95 0.45 2djiA1 TYR 131 H 0.07 0.29 0.06 -0.55 8.29 8.16 2djiA1 TYR 131 HA -0.03 0.10 0.54 -0.75 4.56 4.41 2djiA1 TYR 131 HB2 -0.06 0.12 -0.28 -0.04 3.06 2.80 2djiA1 TYR 131 HB3 -0.06 -0.15 0.11 -0.04 2.98 2.84 2djiA1 TYR 131 HD2 -0.04 0.05 -0.07 -0.04 7.15 7.05 2djiA1 TYR 131 HE2 -0.03 0.01 -0.06 -0.04 6.85 6.72 2djiA1 ASN 132 H -0.31 0.19 -0.03 -0.55 8.53 7.83 2djiA1 ASN 132 HA -0.06 0.26 0.80 -0.75 4.76 5.01 2djiA1 ASN 132 HB2 -0.01 0.09 -0.27 -0.04 2.88 2.65 2djiA1 ASN 132 HB3 -0.05 0.03 0.03 -0.04 2.79 2.76 2djiA1 ASN 132 HD21 -0.00 0.43 0.09 -0.04 7.03 7.50 2djiA1 ASN 132 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.68 2djiA1 ARG 133 H -0.15 0.61 0.29 -0.55 8.46 8.65 2djiA1 ARG 133 HA -0.12 0.20 1.04 -0.75 4.34 4.70 2djiA1 ARG 133 HB2 -0.23 -0.01 -0.01 -0.04 1.90 1.62 2djiA1 ARG 133 HB3 -0.14 0.01 -0.03 -0.04 1.80 1.60 2djiA1 ARG 133 HG2 -0.27 0.12 -0.16 -0.04 1.67 1.31 2djiA1 ARG 133 HG3 -0.70 -0.15 -0.37 -0.04 1.67 0.40 2djiA1 ARG 133 HD2 -0.59 0.00 -0.07 -0.04 3.22 2.52 2djiA1 ARG 133 HD3 -0.18 -0.01 -0.06 -0.04 3.22 2.93 2djiA1 ARG 134 H -0.05 0.24 0.15 -0.55 8.46 8.25 2djiA1 ARG 134 HA -0.01 0.09 0.94 -0.75 4.34 4.61 2djiA1 ARG 134 HB2 -0.02 -0.08 0.06 -0.04 1.90 1.83 2djiA1 ARG 134 HB3 -0.01 0.00 0.17 -0.04 1.80 1.92 2djiA1 ARG 134 HG2 0.03 0.13 -0.35 -0.04 1.67 1.43 2djiA1 ARG 134 HG3 -0.01 0.03 -0.01 -0.04 1.67 1.64 2djiA1 ARG 134 HD2 -0.00 -0.01 -0.00 -0.04 3.22 3.17 2djiA1 ARG 134 HD3 0.01 0.04 -0.04 -0.04 3.22 3.18 2djiA1 VAL 135 H 0.03 0.52 0.23 -0.55 8.24 8.47 2djiA1 VAL 135 HA -0.01 -0.01 0.37 -0.75 4.13 3.73 2djiA1 VAL 135 HB 0.28 -0.02 0.17 -0.04 2.12 2.50 2djiA1 VAL 135 HG13 -0.00 -0.04 -0.13 -0.04 0.97 0.75 2djiA1 VAL 135 HG23 0.05 0.04 -0.03 -0.04 0.95 0.97 2djiA1 ALA 136 H -0.08 0.10 0.21 -0.55 8.40 8.09 2djiA1 ALA 136 HA 0.15 0.15 0.58 -0.75 4.34 4.47 2djiA1 ALA 136 HB3 0.12 0.02 0.10 -0.04 1.41 1.61 2djiA1 TYR 137 H -0.42 0.20 0.00 -0.55 8.29 7.52 2djiA1 TYR 137 HA -0.54 0.10 0.45 -0.75 4.56 3.82 2djiA1 TYR 137 HB2 -0.21 -0.06 0.10 -0.04 3.06 2.84 2djiA1 TYR 137 HB3 -0.09 0.24 0.02 -0.04 2.98 3.11 2djiA1 TYR 137 HD2 -0.09 -0.06 -0.25 -0.04 7.15 6.72 2djiA1 TYR 137 HE2 -0.03 0.07 -0.10 -0.04 6.85 6.76 2djiA1 ALA 138 H -0.82 0.19 0.13 -0.55 8.40 7.36 2djiA1 ALA 138 HA -0.80 0.03 0.36 -0.75 4.34 3.18 2djiA1 ALA 138 HB3 -0.17 0.05 0.16 -0.04 1.41 1.41 2djiA1 GLU 139 H 0.03 0.09 -0.09 -0.55 8.60 8.09 2djiA1 GLU 139 HA 0.01 0.11 0.30 -0.75 4.29 3.96 2djiA1 GLU 139 HB2 0.30 -0.02 0.02 -0.04 2.09 2.34 2djiA1 GLU 139 HB3 0.13 0.09 0.07 -0.04 1.99 2.25 2djiA1 GLU 139 HG2 0.05 0.05 0.05 -0.04 2.34 2.45 2djiA1 GLU 139 HG3 0.04 0.06 0.03 -0.04 2.34 2.43 2djiA1 GLN 140 H -0.43 0.24 -0.43 -0.55 8.47 7.30 2djiA1 GLN 140 HA -0.06 0.25 0.91 -0.75 4.36 4.71 2djiA1 GLN 140 HB2 -0.21 -0.01 0.13 -0.04 2.15 2.02 2djiA1 GLN 140 HB3 -0.40 0.03 0.00 -0.04 2.02 1.61 2djiA1 GLN 140 HG2 -1.68 0.02 0.04 -0.04 2.40 0.75 2djiA1 GLN 140 HG3 -0.47 0.03 -0.14 -0.04 2.39 1.76 2djiA1 GLN 140 HE21 -0.07 0.05 0.00 -0.04 6.97 6.91 2djiA1 GLN 140 HE22 -0.19 0.05 -0.00 -0.04 7.69 7.50 2djiA1 LEU 141 H -0.16 0.57 -0.08 -0.55 8.37 8.16 2djiA1 LEU 141 HA -0.05 -0.03 0.34 -0.75 4.35 3.87 2djiA1 LEU 141 HB2 0.01 -0.06 0.08 -0.04 1.64 1.63 2djiA1 LEU 141 HB3 -0.03 0.14 0.07 -0.04 1.64 1.77 2djiA1 LEU 141 HG -0.01 0.03 -0.29 -0.04 1.64 1.33 2djiA1 LEU 141 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.87 2djiA1 LEU 141 HD23 0.07 -0.01 -0.16 -0.04 0.89 0.74 2djiA1 PRO 142 HA -0.04 0.05 0.37 -0.51 4.44 4.31 2djiA1 PRO 142 HB2 0.09 0.07 0.03 -0.04 2.28 2.43 2djiA1 PRO 142 HB3 -0.05 0.05 -0.06 -0.04 2.02 1.92 2djiA1 PRO 142 HG2 -0.03 0.10 -0.03 -0.04 2.03 2.04 2djiA1 PRO 142 HG3 -0.12 0.05 -0.02 -0.04 2.03 1.90 2djiA1 PRO 142 HD2 -0.01 0.26 -0.22 -0.04 3.68 3.67 2djiA1 PRO 142 HD3 -0.05 0.11 0.03 -0.04 3.65 3.70 2djiA1 LYS 143 H 0.00 0.21 -0.22 -0.55 8.42 7.86 2djiA1 LYS 143 HA -0.07 0.08 0.40 -0.75 4.32 3.98 2djiA1 LYS 143 HB2 0.00 0.05 0.13 -0.04 1.87 2.01 2djiA1 LYS 143 HB3 -0.01 0.09 0.13 -0.04 1.79 1.96 2djiA1 LYS 143 HG2 0.00 -0.03 -0.22 -0.04 1.46 1.17 2djiA1 LYS 143 HG3 -0.04 0.01 0.03 -0.04 1.46 1.42 2djiA1 LYS 143 HD2 0.05 0.02 0.01 -0.04 1.69 1.73 2djiA1 LYS 143 HD3 0.03 -0.03 -0.03 -0.04 1.68 1.61 2djiA1 LYS 143 HE2 0.09 0.02 -0.03 -0.04 2.99 3.03 2djiA1 LYS 143 HE3 0.07 -0.00 -0.03 -0.04 2.99 2.99 2djiA1 LEU 144 H -0.02 0.49 -0.18 -0.55 8.37 8.11 2djiA1 LEU 144 HA 0.06 0.05 0.48 -0.75 4.35 4.18 2djiA1 LEU 144 HB2 0.01 0.07 0.05 -0.04 1.64 1.73 2djiA1 LEU 144 HB3 0.10 -0.04 -0.02 -0.04 1.64 1.65 2djiA1 LEU 144 HG -0.04 0.22 0.02 -0.04 1.64 1.80 2djiA1 LEU 144 HD13 -0.04 -0.04 -0.09 -0.04 0.93 0.72 2djiA1 LEU 144 HD23 0.08 -0.00 -0.09 -0.04 0.89 0.84 2djiA1 VAL 145 H -0.01 0.55 -0.12 -0.55 8.24 8.11 2djiA1 VAL 145 HA -0.04 0.03 0.46 -0.75 4.13 3.82 2djiA1 VAL 145 HB -0.02 0.09 0.14 -0.04 2.12 2.30 2djiA1 VAL 145 HG13 -0.03 0.00 -0.14 -0.04 0.97 0.77 2djiA1 VAL 145 HG23 -0.01 0.02 -0.03 -0.04 0.95 0.89 2djiA1 ASP 146 H -0.01 0.60 -0.08 -0.55 8.40 8.36 2djiA1 ASP 146 HA 0.06 0.03 0.39 -0.75 4.63 4.36 2djiA1 ASP 146 HB2 0.12 0.05 0.17 -0.04 2.71 3.01 2djiA1 ASP 146 HB3 -0.01 0.17 0.21 -0.04 2.70 3.03 2djiA1 GLU 147 H -0.09 0.52 -0.15 -0.55 8.60 8.34 2djiA1 GLU 147 HA -0.18 0.03 0.42 -0.75 4.29 3.81 2djiA1 GLU 147 HB2 -0.06 0.05 0.09 -0.04 2.09 2.13 2djiA1 GLU 147 HB3 -0.13 0.03 0.09 -0.04 1.99 1.93 2djiA1 GLU 147 HG2 -0.68 -0.01 -0.15 -0.04 2.34 1.47 2djiA1 GLU 147 HG3 -0.24 -0.02 0.05 -0.04 2.34 2.09 2djiA1 ALA 148 H -0.24 0.54 -0.29 -0.55 8.40 7.87 2djiA1 ALA 148 HA -0.59 -0.02 0.37 -0.75 4.34 3.34 2djiA1 ALA 148 HB3 -0.07 0.03 0.04 -0.04 1.41 1.36 2djiA1 ALA 149 H -0.45 0.51 -0.22 -0.55 8.40 7.70 2djiA1 ALA 149 HA -0.45 0.03 0.39 -0.75 4.34 3.56 2djiA1 ALA 149 HB3 -1.14 0.03 0.07 -0.04 1.41 0.32 2djiA1 ARG 150 H -0.81 0.46 -0.13 -0.55 8.46 7.43 2djiA1 ARG 150 HA -0.72 0.05 0.41 -0.75 4.34 3.32 2djiA1 ARG 150 HB2 -0.04 -0.04 0.06 -0.04 1.90 1.84 2djiA1 ARG 150 HB3 -0.24 0.04 0.18 -0.04 1.80 1.74 2djiA1 ARG 150 HG2 -0.06 0.01 -0.18 -0.04 1.67 1.40 2djiA1 ARG 150 HG3 0.06 0.00 -0.00 -0.04 1.67 1.69 2djiA1 ARG 150 HD2 0.09 -0.01 -0.04 -0.04 3.22 3.22 2djiA1 ARG 150 HD3 0.26 0.04 -0.05 -0.04 3.22 3.43 2djiA1 MET 151 H -0.41 0.70 -0.16 -0.55 8.47 8.05 2djiA1 MET 151 HA -0.15 0.02 0.41 -0.75 4.52 4.04 2djiA1 MET 151 HB2 -0.47 0.03 0.09 -0.04 2.15 1.76 2djiA1 MET 151 HB3 -0.18 -0.01 -0.14 -0.04 2.03 1.67 2djiA1 MET 151 HG2 -0.41 0.10 0.03 -0.04 2.63 2.30 2djiA1 MET 151 HG3 -0.65 -0.09 -0.06 -0.04 2.56 1.72 2djiA1 MET 151 HE3 0.07 0.00 -0.01 -0.04 2.10 2.12 2djiA1 ALA 152 H -0.27 0.69 -0.07 -0.55 8.40 8.20 2djiA1 ALA 152 HA -0.10 0.03 0.30 -0.75 4.34 3.81 2djiA1 ALA 152 HB3 -0.15 -0.03 0.12 -0.04 1.41 1.31 2djiA1 ILE 153 H -0.20 0.46 -0.25 -0.55 8.25 7.71 2djiA1 ILE 153 HA -0.04 0.07 0.51 -0.75 4.18 3.97 2djiA1 ILE 153 HB -0.07 0.07 0.16 -0.04 1.89 2.01 2djiA1 ILE 153 HG12 0.00 -0.00 0.03 -0.04 1.49 1.47 2djiA1 ILE 153 HG13 -0.13 0.01 0.07 -0.04 1.21 1.11 2djiA1 ILE 153 HG23 0.08 -0.00 -0.10 -0.04 0.93 0.86 2djiA1 ILE 153 HD13 0.12 -0.02 0.01 -0.04 0.88 0.95 2djiA1 ALA 154 H -0.07 0.57 0.05 -0.55 8.40 8.41 2djiA1 ALA 154 HA 0.02 0.05 0.46 -0.75 4.34 4.12 2djiA1 ALA 154 HB3 0.00 -0.03 0.12 -0.04 1.41 1.46 2djiA1 LYS 155 H -0.05 0.62 -0.21 -0.55 8.42 8.23 2djiA1 LYS 155 HA -0.01 0.11 0.74 -0.75 4.32 4.40 2djiA1 LYS 155 HB2 -0.04 0.08 -0.07 -0.04 1.87 1.80 2djiA1 LYS 155 HB3 -0.02 -0.05 0.06 -0.04 1.79 1.74 2djiA1 LYS 155 HG2 -0.03 -0.03 -0.03 -0.04 1.46 1.33 2djiA1 LYS 155 HG3 -0.01 -0.02 -0.02 -0.04 1.46 1.37 2djiA1 LYS 155 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 2djiA1 LYS 155 HD3 0.00 0.09 -0.18 -0.04 1.68 1.55 2djiA1 LYS 155 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.86 2djiA1 LYS 155 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.94 2djiA1 ARG 156 H -0.02 0.22 -0.49 -0.55 8.46 7.61 2djiA1 ARG 156 HA -0.02 0.06 0.29 -0.75 4.34 3.91 2djiA1 ARG 156 HB2 -0.01 0.02 -0.06 -0.04 1.90 1.82 2djiA1 ARG 156 HB3 -0.01 0.24 0.17 -0.04 1.80 2.15 2djiA1 ARG 156 HG2 0.01 0.05 0.07 -0.04 1.67 1.75 2djiA1 ARG 156 HG3 0.01 0.02 -0.21 -0.04 1.67 1.45 2djiA1 ARG 156 HD2 0.01 -0.08 -0.02 -0.04 3.22 3.10 2djiA1 ARG 156 HD3 0.01 0.04 0.07 -0.04 3.22 3.30 2djiA1 GLY 157 H -0.05 0.44 -0.00 -0.55 8.43 8.27 2djiA1 GLY 157 HA2 -0.06 0.17 0.34 -0.51 4.01 3.94 2djiA1 GLY 157 HA3 -0.06 0.02 0.20 -0.51 4.01 3.65 2djiA1 VAL 158 H -0.09 0.20 0.13 -0.55 8.24 7.93 2djiA1 VAL 158 HA -0.09 0.27 0.74 -0.75 4.13 4.29 2djiA1 VAL 158 HB -0.13 -0.01 0.10 -0.04 2.12 2.04 2djiA1 VAL 158 HG13 -0.16 -0.03 -0.23 -0.04 0.97 0.51 2djiA1 VAL 158 HG23 -0.15 0.03 -0.03 -0.04 0.95 0.76 2djiA1 ALA 159 H -0.06 0.72 0.47 -0.55 8.40 8.99 2djiA1 ALA 159 HA 0.07 0.09 0.95 -0.75 4.34 4.71 2djiA1 ALA 159 HB3 -0.06 -0.02 0.13 -0.04 1.41 1.41 2djiA1 VAL 160 H 0.08 0.84 0.31 -0.55 8.24 8.91 2djiA1 VAL 160 HA 0.02 0.35 1.17 -0.75 4.13 4.92 2djiA1 VAL 160 HB 0.05 -0.04 0.15 -0.04 2.12 2.24 2djiA1 VAL 160 HG13 0.11 -0.03 -0.19 -0.04 0.97 0.83 2djiA1 VAL 160 HG23 -0.02 0.01 -0.19 -0.04 0.95 0.71 2djiA1 LEU 161 H 0.03 0.64 0.39 -0.55 8.37 8.88 2djiA1 LEU 161 HA 0.01 0.30 1.04 -0.75 4.35 4.95 2djiA1 LEU 161 HB2 0.03 -0.00 0.10 -0.04 1.64 1.73 2djiA1 LEU 161 HB3 0.03 -0.05 -0.08 -0.04 1.64 1.50 2djiA1 LEU 161 HG 0.10 0.02 -0.31 -0.04 1.64 1.41 2djiA1 LEU 161 HD13 0.03 0.04 -0.30 -0.04 0.93 0.66 2djiA1 LEU 161 HD23 0.13 0.02 -0.07 -0.04 0.89 0.93 2djiA1 GLU 162 H -0.00 0.63 0.39 -0.55 8.60 9.07 2djiA1 GLU 162 HA -0.00 0.23 0.90 -0.75 4.29 4.66 2djiA1 GLU 162 HB2 -0.00 0.01 -0.04 -0.04 2.09 2.01 2djiA1 GLU 162 HB3 -0.01 -0.10 0.21 -0.04 1.99 2.05 2djiA1 GLU 162 HG2 -0.05 -0.01 -0.26 -0.04 2.34 1.98 2djiA1 GLU 162 HG3 -0.03 0.12 -0.08 -0.04 2.34 2.30 2djiA1 VAL 163 H -0.03 0.84 0.23 -0.55 8.24 8.73 2djiA1 VAL 163 HA -0.03 0.20 1.10 -0.75 4.13 4.65 2djiA1 VAL 163 HB -0.02 0.00 0.06 -0.04 2.12 2.12 2djiA1 VAL 163 HG13 0.04 0.01 -0.16 -0.04 0.97 0.82 2djiA1 VAL 163 HG23 0.02 0.03 -0.29 -0.04 0.95 0.67 2djiA1 PRO 164 HA -0.26 0.22 0.33 -0.51 4.44 4.22 2djiA1 PRO 164 HB2 -1.76 -0.15 0.12 -0.04 2.28 0.45 2djiA1 PRO 164 HB3 -0.53 -0.06 0.11 -0.04 2.02 1.50 2djiA1 PRO 164 HG2 -0.50 0.14 0.06 -0.04 2.03 1.68 2djiA1 PRO 164 HG3 -0.26 0.08 0.02 -0.04 2.03 1.82 2djiA1 PRO 164 HD2 -0.37 0.04 0.21 -0.04 3.68 3.51 2djiA1 PRO 164 HD3 -0.13 0.31 0.14 -0.04 3.65 3.93 2djiA1 GLY 165 H -0.16 0.58 0.08 -0.55 8.43 8.39 2djiA1 GLY 165 HA2 -0.08 0.12 0.35 -0.51 4.01 3.89 2djiA1 GLY 165 HA3 -0.08 0.06 0.42 -0.51 4.01 3.90 2djiA1 ASP 166 H -0.19 -0.01 -0.40 -0.55 8.40 7.25 2djiA1 ASP 166 HA 0.01 0.25 0.82 -0.75 4.63 4.96 2djiA1 ASP 166 HB2 0.06 0.09 0.11 -0.04 2.71 2.94 2djiA1 ASP 166 HB3 -0.00 0.02 0.07 -0.04 2.70 2.74 2djiA1 PHE 167 H -0.02 0.41 -0.09 -0.55 8.34 8.08 2djiA1 PHE 167 HA 0.01 0.03 0.43 -0.75 4.62 4.33 2djiA1 PHE 167 HB2 -0.02 0.17 0.07 -0.04 3.15 3.33 2djiA1 PHE 167 HB3 -0.02 0.04 -0.02 -0.04 3.06 3.03 2djiA1 PHE 167 HD2 -0.01 0.01 -0.11 -0.04 7.28 7.13 2djiA1 PHE 167 HE2 0.00 0.14 -0.17 -0.04 7.38 7.31 2djiA1 PHE 167 HZ 0.03 0.21 -0.25 -0.04 7.32 7.28 2djiA1 ALA 168 H 0.10 0.17 -0.22 -0.55 8.40 7.90 2djiA1 ALA 168 HA 0.03 0.07 0.27 -0.75 4.34 3.96 2djiA1 ALA 168 HB3 0.00 0.02 -0.20 -0.04 1.41 1.19 2djiA1 LYS 169 H 0.06 0.16 -0.60 -0.55 8.42 7.49 2djiA1 LYS 169 HA 0.01 0.12 0.52 -0.75 4.32 4.21 2djiA1 LYS 169 HB2 0.04 0.12 0.06 -0.04 1.87 2.05 2djiA1 LYS 169 HB3 0.02 0.00 0.05 -0.04 1.79 1.82 2djiA1 LYS 169 HG2 0.00 0.03 -0.00 -0.04 1.46 1.45 2djiA1 LYS 169 HG3 0.02 -0.07 -0.00 -0.04 1.46 1.36 2djiA1 LYS 169 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 2djiA1 LYS 169 HD3 0.00 -0.02 0.03 -0.04 1.68 1.66 2djiA1 LYS 169 HE2 0.02 -0.09 0.16 -0.04 2.99 3.04 2djiA1 LYS 169 HE3 0.03 0.07 0.07 -0.04 2.99 3.12 2djiA1 VAL 170 H 0.05 0.26 -0.15 -0.55 8.24 7.85 2djiA1 VAL 170 HA 0.03 0.03 0.44 -0.75 4.13 3.87 2djiA1 VAL 170 HB 0.02 0.10 0.11 -0.04 2.12 2.31 2djiA1 VAL 170 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.88 2djiA1 VAL 170 HG23 0.06 -0.01 0.11 -0.04 0.95 1.07 2djiA1 GLU 171 H 0.02 0.12 0.22 -0.55 8.60 8.42 2djiA1 GLU 171 HA 0.01 0.19 0.90 -0.75 4.29 4.64 2djiA1 GLU 171 HB2 0.01 0.04 0.02 -0.04 2.09 2.12 2djiA1 GLU 171 HB3 0.02 -0.03 0.06 -0.04 1.99 1.99 2djiA1 GLU 171 HG2 0.03 0.04 -0.09 -0.04 2.34 2.28 2djiA1 GLU 171 HG3 0.02 -0.03 -0.26 -0.04 2.34 2.03 2djiA1 ILE 172 H 0.04 0.66 0.31 -0.55 8.25 8.71 2djiA1 ILE 172 HA 0.05 0.15 0.84 -0.75 4.18 4.47 2djiA1 ILE 172 HB 0.10 -0.01 0.13 -0.04 1.89 2.07 2djiA1 ILE 172 HG12 0.03 0.01 -0.11 -0.04 1.49 1.38 2djiA1 ILE 172 HG13 0.14 -0.01 -0.36 -0.04 1.21 0.95 2djiA1 ILE 172 HG23 0.04 -0.01 -0.22 -0.04 0.93 0.71 2djiA1 ILE 172 HD13 0.12 0.00 -0.16 -0.04 0.88 0.80 2djiA1 ASP 173 H 0.08 0.13 0.18 -0.55 8.40 8.25 2djiA1 ASP 173 HA 0.08 0.24 0.75 -0.75 4.63 4.94 2djiA1 ASP 173 HB2 0.07 -0.01 0.15 -0.04 2.71 2.87 2djiA1 ASP 173 HB3 0.05 -0.02 0.10 -0.04 2.70 2.79 2djiA1 ASN 174 H 0.11 0.72 0.30 -0.55 8.53 9.11 2djiA1 ASN 174 HA 0.42 0.07 0.28 -0.75 4.76 4.78 2djiA1 ASN 174 HB2 0.15 -0.04 -0.09 -0.04 2.88 2.86 2djiA1 ASN 174 HB3 0.07 -0.02 0.05 -0.04 2.79 2.86 2djiA1 ASN 174 HD21 0.04 0.05 -0.04 -0.04 7.03 7.04 2djiA1 ASN 174 HD22 0.00 -0.00 -0.08 -0.04 7.74 7.62 2djiA1 ASP 175 H 0.04 0.04 -0.34 -0.55 8.40 7.59 2djiA1 ASP 175 HA -0.14 0.23 0.60 -0.75 4.63 4.56 2djiA1 ASP 175 HB2 -0.04 0.04 0.13 -0.04 2.71 2.80 2djiA1 ASP 175 HB3 -0.04 0.01 0.06 -0.04 2.70 2.69 2djiA1 GLN 176 H 0.13 0.54 -0.45 -0.55 8.47 8.14 2djiA1 GLN 176 HA 0.09 0.17 0.75 -0.75 4.36 4.62 2djiA1 GLN 176 HB2 0.17 0.11 0.11 -0.04 2.15 2.50 2djiA1 GLN 176 HB3 0.12 -0.02 0.21 -0.04 2.02 2.29 2djiA1 GLN 176 HG2 0.07 -0.10 -0.05 -0.04 2.40 2.29 2djiA1 GLN 176 HG3 0.07 -0.11 0.09 -0.04 2.39 2.40 2djiA1 GLN 176 HE21 0.03 0.03 -0.03 -0.04 6.97 6.96 2djiA1 GLN 176 HE22 0.04 -0.05 -0.02 -0.04 7.69 7.61 2djiA1 TRP 177 H -0.07 0.37 -0.32 -0.55 7.97 7.40 2djiA1 TRP 177 HA 0.04 0.09 0.60 -0.75 4.62 4.60 2djiA1 TRP 177 HB2 -0.00 -0.06 0.01 -0.04 3.23 3.13 2djiA1 TRP 177 HB3 0.02 0.01 -0.23 -0.04 3.23 2.99 2djiA1 TRP 177 HD1 0.03 -0.04 -0.13 -0.04 7.22 7.04 2djiA1 TRP 177 HE1 0.02 -0.08 -0.02 -0.04 10.20 10.09 2djiA1 TRP 177 HE3 0.01 0.02 -0.33 -0.04 7.59 7.24 2djiA1 TRP 177 HZ2 0.02 0.01 -0.06 -0.04 7.44 7.37 2djiA1 TRP 177 HZ3 0.03 -0.03 -0.23 -0.04 7.13 6.87 2djiA1 TRP 177 HH2 0.02 0.04 -0.09 -0.04 7.19 7.11 2djiA1 TYR 178 H 0.14 0.28 0.13 -0.55 8.29 8.29 2djiA1 TYR 178 HA -0.55 0.13 0.46 -0.75 4.56 3.84 2djiA1 TYR 178 HB2 -0.17 0.03 0.09 -0.04 3.06 2.97 2djiA1 TYR 178 HB3 -0.20 0.13 -0.23 -0.04 2.98 2.64 2djiA1 TYR 178 HD2 -0.00 0.09 -0.40 -0.04 7.15 6.80 2djiA1 TYR 178 HE2 0.04 -0.01 -0.16 -0.04 6.85 6.69 2djiA1 SER 179 H 0.14 0.24 0.16 -0.55 8.46 8.45 2djiA1 SER 179 HA 0.19 0.17 0.94 -0.75 4.49 5.04 2djiA1 SER 179 HB2 0.30 0.07 0.03 -0.04 3.95 4.31 2djiA1 SER 179 HB3 0.12 0.05 0.12 -0.04 3.93 4.18 2djiA1 SER 180 H 0.29 0.22 0.10 -0.55 8.46 8.52 2djiA1 SER 180 HA 0.14 0.21 0.80 -0.75 4.49 4.90 2djiA1 SER 180 HB2 0.21 0.04 0.11 -0.04 3.95 4.27 2djiA1 SER 180 HB3 0.33 0.02 -0.03 -0.04 3.93 4.20 2djiA1 ALA 181 H -0.42 0.04 -0.25 -0.55 8.40 7.22 2djiA1 ALA 181 HA -2.33 0.11 0.35 -0.75 4.34 1.73 2djiA1 ALA 181 HB3 -1.27 0.06 -0.09 -0.04 1.41 0.07 2djiA1 ASN 182 H -0.25 0.06 -0.33 -0.55 8.53 7.46 2djiA1 ASN 182 HA -0.18 0.14 0.37 -0.75 4.76 4.34 2djiA1 ASN 182 HB2 -0.09 0.03 0.06 -0.04 2.88 2.84 2djiA1 ASN 182 HB3 -0.11 -0.02 0.06 -0.04 2.79 2.67 2djiA1 ASN 182 HD21 -0.06 -0.03 -0.08 -0.04 7.03 6.82 2djiA1 ASN 182 HD22 -0.06 0.01 -0.10 -0.04 7.74 7.54 2djiA1 SER 183 H -0.14 0.28 -0.55 -0.55 8.46 7.50 2djiA1 SER 183 HA -0.05 0.14 0.62 -0.75 4.49 4.44 2djiA1 SER 183 HB2 0.02 0.11 0.05 -0.04 3.95 4.09 2djiA1 SER 183 HB3 0.00 -0.04 0.11 -0.04 3.93 3.97 2djiA1 LEU 184 H -0.19 0.41 -0.37 -0.55 8.37 7.67 2djiA1 LEU 184 HA 0.07 -0.05 0.42 -0.75 4.35 4.04 2djiA1 LEU 184 HB2 -0.14 -0.07 0.15 -0.04 1.64 1.54 2djiA1 LEU 184 HB3 -0.13 0.10 0.16 -0.04 1.64 1.74 2djiA1 LEU 184 HG 0.04 -0.03 -0.36 -0.04 1.64 1.25 2djiA1 LEU 184 HD13 0.25 -0.02 -0.00 -0.04 0.93 1.11 2djiA1 LEU 184 HD23 0.14 -0.01 -0.02 -0.04 0.89 0.96 2djiA1 ARG 185 H 0.02 0.21 0.28 -0.55 8.46 8.42 2djiA1 ARG 185 HA -0.04 0.14 0.79 -0.75 4.34 4.47 2djiA1 ARG 185 HB2 -0.09 -0.05 0.05 -0.04 1.90 1.77 2djiA1 ARG 185 HB3 -0.12 -0.04 0.02 -0.04 1.80 1.63 2djiA1 ARG 185 HG2 -0.04 0.25 -0.57 -0.04 1.67 1.27 2djiA1 ARG 185 HG3 -0.06 -0.10 -0.06 -0.04 1.67 1.42 2djiA1 ARG 185 HD2 -0.06 -0.09 0.02 -0.04 3.22 3.05 2djiA1 ARG 185 HD3 -0.05 0.17 0.06 -0.04 3.22 3.35 2djiA1 LYS 186 H -0.06 0.26 0.17 -0.55 8.42 8.23 2djiA1 LYS 186 HA -0.05 0.16 0.86 -0.75 4.32 4.53 2djiA1 LYS 186 HB2 0.01 -0.03 -0.00 -0.04 1.87 1.81 2djiA1 LYS 186 HB3 0.04 0.08 0.01 -0.04 1.79 1.88 2djiA1 LYS 186 HG2 0.04 0.06 0.02 -0.04 1.46 1.53 2djiA1 LYS 186 HG3 0.03 -0.05 -0.39 -0.04 1.46 1.01 2djiA1 LYS 186 HD2 0.04 -0.02 -0.07 -0.04 1.69 1.61 2djiA1 LYS 186 HD3 0.05 0.01 -0.02 -0.04 1.68 1.67 2djiA1 LYS 186 HE2 0.08 -0.03 -0.06 -0.04 2.99 2.93 2djiA1 LYS 186 HE3 0.06 0.03 -0.02 -0.04 2.99 3.01 2djiA1 TYR 187 H 0.11 0.15 0.14 -0.55 8.29 8.14 2djiA1 TYR 187 HA 0.02 0.04 0.61 -0.75 4.56 4.47 2djiA1 TYR 187 HB2 0.02 -0.01 0.15 -0.04 3.06 3.17 2djiA1 TYR 187 HB3 0.01 0.10 0.02 -0.04 2.98 3.08 2djiA1 TYR 187 HD2 0.01 0.02 0.06 -0.04 7.15 7.20 2djiA1 TYR 187 HE2 0.01 -0.00 0.01 -0.04 6.85 6.83 2djiA1 ALA 188 H 0.13 0.06 0.19 -0.55 8.40 8.23 2djiA1 ALA 188 HA 0.06 0.14 0.55 -0.75 4.34 4.34 2djiA1 ALA 188 HB3 0.05 0.00 0.11 -0.04 1.41 1.53 2djiA1 PRO 189 HA 0.03 -0.03 0.44 -0.51 4.44 4.36 2djiA1 PRO 189 HB2 0.02 0.01 0.08 -0.04 2.28 2.34 2djiA1 PRO 189 HB3 0.01 -0.10 0.10 -0.04 2.02 1.98 2djiA1 PRO 189 HG2 0.05 0.05 0.10 -0.04 2.03 2.19 2djiA1 PRO 189 HG3 0.05 0.07 0.12 -0.04 2.03 2.24 2djiA1 PRO 189 HD2 0.04 0.08 0.20 -0.04 3.68 3.96 2djiA1 PRO 189 HD3 0.05 0.19 0.24 -0.04 3.65 4.09 2djiA1 ILE 190 H 0.00 0.03 0.24 -0.55 8.25 7.98 2djiA1 ILE 190 HA 0.00 0.19 0.92 -0.75 4.18 4.53 2djiA1 ILE 190 HB -0.03 -0.11 0.14 -0.04 1.89 1.85 2djiA1 ILE 190 HG12 0.00 0.05 -0.02 -0.04 1.49 1.47 2djiA1 ILE 190 HG13 0.00 0.09 0.03 -0.04 1.21 1.29 2djiA1 ILE 190 HG23 -0.03 0.06 -0.02 -0.04 0.93 0.89 2djiA1 ILE 190 HD13 -0.16 -0.01 0.02 -0.04 0.88 0.69 2djiA1 ALA 191 H -0.01 0.15 0.17 -0.55 8.40 8.17 2djiA1 ALA 191 HA -0.02 0.03 0.46 -0.75 4.34 4.06 2djiA1 ALA 191 HB3 -0.01 0.02 0.09 -0.04 1.41 1.46 2djiA1 PRO 192 HA -0.02 0.31 0.61 -0.51 4.44 4.83 2djiA1 PRO 192 HB2 -0.02 -0.01 -0.09 -0.04 2.28 2.11 2djiA1 PRO 192 HB3 -0.03 0.03 -0.15 -0.04 2.02 1.83 2djiA1 PRO 192 HG2 -0.02 0.01 -0.13 -0.04 2.03 1.84 2djiA1 PRO 192 HG3 -0.03 0.01 -0.15 -0.04 2.03 1.82 2djiA1 PRO 192 HD2 -0.02 0.08 0.10 -0.04 3.68 3.80 2djiA1 PRO 192 HD3 -0.03 0.12 0.07 -0.04 3.65 3.77 2djiA1 ALA 193 H -0.02 0.14 0.19 -0.55 8.40 8.17 2djiA1 ALA 193 HA -0.01 0.12 0.54 -0.75 4.34 4.24 2djiA1 ALA 193 HB3 -0.01 0.01 0.18 -0.04 1.41 1.55 2djiA1 ALA 194 H -0.01 0.24 0.22 -0.55 8.40 8.30 2djiA1 ALA 194 HA -0.01 0.11 0.36 -0.75 4.34 4.04 2djiA1 ALA 194 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 2djiA1 GLN 195 H -0.01 0.09 -0.19 -0.55 8.47 7.82 2djiA1 GLN 195 HA -0.01 0.10 0.39 -0.75 4.36 4.09 2djiA1 GLN 195 HB2 -0.01 0.03 0.09 -0.04 2.15 2.22 2djiA1 GLN 195 HB3 -0.01 -0.04 0.06 -0.04 2.02 1.99 2djiA1 GLN 195 HG2 -0.00 0.03 -0.25 -0.04 2.40 2.13 2djiA1 GLN 195 HG3 -0.00 0.02 0.03 -0.04 2.39 2.40 2djiA1 GLN 195 HE21 -0.00 0.02 -0.00 -0.04 6.97 6.94 2djiA1 GLN 195 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 2djiA1 ASP 196 H -0.01 0.20 -0.29 -0.55 8.40 7.75 2djiA1 ASP 196 HA -0.01 0.10 0.55 -0.75 4.63 4.51 2djiA1 ASP 196 HB2 -0.01 0.04 0.17 -0.04 2.71 2.86 2djiA1 ASP 196 HB3 -0.01 0.04 -0.02 -0.04 2.70 2.67 2djiA1 ILE 197 H -0.01 0.41 -0.12 -0.55 8.25 7.98 2djiA1 ILE 197 HA -0.02 0.04 0.37 -0.75 4.18 3.81 2djiA1 ILE 197 HB -0.01 0.07 0.09 -0.04 1.89 2.00 2djiA1 ILE 197 HG12 -0.02 0.06 -0.18 -0.04 1.49 1.32 2djiA1 ILE 197 HG13 -0.02 0.03 -0.15 -0.04 1.21 1.03 2djiA1 ILE 197 HG23 -0.02 0.00 -0.27 -0.04 0.93 0.61 2djiA1 ILE 197 HD13 -0.02 -0.00 -0.08 -0.04 0.88 0.73 2djiA1 ASP 198 H -0.01 0.67 -0.10 -0.55 8.40 8.41 2djiA1 ASP 198 HA -0.01 0.05 0.35 -0.75 4.63 4.27 2djiA1 ASP 198 HB2 -0.01 0.07 0.10 -0.04 2.71 2.83 2djiA1 ASP 198 HB3 -0.01 -0.01 -0.01 -0.04 2.70 2.62 2djiA1 ALA 199 H -0.01 0.33 -0.35 -0.55 8.40 7.83 2djiA1 ALA 199 HA -0.01 0.03 0.40 -0.75 4.34 4.02 2djiA1 ALA 199 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 2djiA1 ALA 200 H -0.01 0.41 -0.33 -0.55 8.40 7.92 2djiA1 ALA 200 HA -0.02 -0.00 0.38 -0.75 4.34 3.95 2djiA1 ALA 200 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 2djiA1 VAL 201 H -0.01 0.62 -0.09 -0.55 8.24 8.21 2djiA1 VAL 201 HA -0.01 0.01 0.32 -0.75 4.13 3.70 2djiA1 VAL 201 HB -0.01 0.07 0.10 -0.04 2.12 2.24 2djiA1 VAL 201 HG13 -0.01 0.00 -0.25 -0.04 0.97 0.67 2djiA1 VAL 201 HG23 -0.01 0.04 -0.04 -0.04 0.95 0.90 2djiA1 GLU 202 H -0.01 0.51 -0.27 -0.55 8.60 8.29 2djiA1 GLU 202 HA -0.01 0.02 0.39 -0.75 4.29 3.93 2djiA1 GLU 202 HB2 -0.01 0.03 0.10 -0.04 2.09 2.18 2djiA1 GLU 202 HB3 -0.01 0.11 0.11 -0.04 1.99 2.16 2djiA1 GLU 202 HG2 -0.01 0.00 -0.18 -0.04 2.34 2.11 2djiA1 GLU 202 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.29 2djiA1 LEU 203 H -0.01 0.44 -0.19 -0.55 8.37 8.06 2djiA1 LEU 203 HA -0.01 0.02 0.36 -0.75 4.35 3.97 2djiA1 LEU 203 HB2 -0.01 0.12 0.10 -0.04 1.64 1.80 2djiA1 LEU 203 HB3 -0.01 -0.07 -0.10 -0.04 1.64 1.41 2djiA1 LEU 203 HG -0.00 0.11 0.02 -0.04 1.64 1.72 2djiA1 LEU 203 HD13 0.00 -0.03 -0.12 -0.04 0.93 0.73 2djiA1 LEU 203 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 2djiA1 LEU 204 H -0.01 0.52 -0.22 -0.55 8.37 8.11 2djiA1 LEU 204 HA -0.01 -0.02 0.42 -0.75 4.35 3.99 2djiA1 LEU 204 HB2 -0.01 0.07 0.09 -0.04 1.64 1.75 2djiA1 LEU 204 HB3 -0.00 0.02 -0.05 -0.04 1.64 1.57 2djiA1 LEU 204 HG -0.02 0.10 -0.06 -0.04 1.64 1.62 2djiA1 LEU 204 HD13 -0.01 -0.03 -0.17 -0.04 0.93 0.68 2djiA1 LEU 204 HD23 -0.00 -0.02 -0.14 -0.04 0.89 0.68 2djiA1 ASN 205 H -0.01 0.59 -0.07 -0.55 8.53 8.49 2djiA1 ASN 205 HA -0.01 0.06 0.44 -0.75 4.76 4.49 2djiA1 ASN 205 HB2 -0.01 0.09 0.19 -0.04 2.88 3.11 2djiA1 ASN 205 HB3 -0.01 -0.06 -0.01 -0.04 2.79 2.67 2djiA1 ASN 205 HD21 -0.01 -0.01 0.00 -0.04 7.03 6.97 2djiA1 ASN 205 HD22 -0.01 -0.04 -0.04 -0.04 7.74 7.61 2djiA1 ASN 206 H -0.01 0.39 -0.25 -0.55 8.53 8.11 2djiA1 ASN 206 HA -0.01 0.10 0.60 -0.75 4.76 4.69 2djiA1 ASN 206 HB2 -0.01 0.05 0.05 -0.04 2.88 2.94 2djiA1 ASN 206 HB3 -0.01 -0.10 0.12 -0.04 2.79 2.76 2djiA1 ASN 206 HD21 -0.01 -0.08 -0.01 -0.04 7.03 6.89 2djiA1 ASN 206 HD22 -0.01 -0.05 -0.03 -0.04 7.74 7.61 2djiA1 SER 207 H -0.02 0.31 -0.50 -0.55 8.46 7.70 2djiA1 SER 207 HA -0.05 -0.02 0.60 -0.75 4.49 4.26 2djiA1 SER 207 HB2 -0.04 0.12 0.07 -0.04 3.95 4.07 2djiA1 SER 207 HB3 -0.03 0.19 0.10 -0.04 3.93 4.14 2djiA1 LYS 208 H -0.11 0.04 0.21 -0.55 8.42 8.00 2djiA1 LYS 208 HA -0.06 0.22 0.78 -0.75 4.32 4.51 2djiA1 LYS 208 HB2 -0.13 -0.03 0.13 -0.04 1.87 1.79 2djiA1 LYS 208 HB3 -0.09 -0.04 0.11 -0.04 1.79 1.74 2djiA1 LYS 208 HG2 -0.03 0.05 0.01 -0.04 1.46 1.45 2djiA1 LYS 208 HG3 -0.05 0.06 0.03 -0.04 1.46 1.46 2djiA1 LYS 208 HD2 -0.05 -0.01 0.04 -0.04 1.69 1.64 2djiA1 LYS 208 HD3 -0.03 -0.03 0.05 -0.04 1.68 1.62 2djiA1 LYS 208 HE2 -0.02 0.00 0.02 -0.04 2.99 2.96 2djiA1 LYS 208 HE3 -0.02 0.03 0.03 -0.04 2.99 2.98 2djiA1 ARG 209 H -0.28 -0.07 -0.02 -0.55 8.46 7.54 2djiA1 ARG 209 HA -1.34 0.27 0.84 -0.75 4.34 3.35 2djiA1 ARG 209 HB2 -0.71 -0.16 0.25 -0.04 1.90 1.24 2djiA1 ARG 209 HB3 -2.30 0.05 0.15 -0.04 1.80 -0.33 2djiA1 ARG 209 HG2 -1.00 0.05 -0.03 -0.04 1.67 0.66 2djiA1 ARG 209 HG3 -0.48 -0.12 -0.37 -0.04 1.67 0.65 2djiA1 ARG 209 HD2 -0.43 0.07 0.04 -0.04 3.22 2.87 2djiA1 ARG 209 HD3 -1.04 0.05 0.02 -0.04 3.22 2.21 2djiA1 PRO 210 HA 0.02 0.15 0.72 -0.51 4.44 4.82 2djiA1 PRO 210 HB2 0.09 -0.02 -0.07 -0.04 2.28 2.24 2djiA1 PRO 210 HB3 0.02 0.02 0.05 -0.04 2.02 2.07 2djiA1 PRO 210 HG2 0.27 0.03 -0.06 -0.04 2.03 2.22 2djiA1 PRO 210 HG3 0.10 0.23 -0.07 -0.04 2.03 2.24 2djiA1 PRO 210 HD2 0.07 0.16 -0.05 -0.04 3.68 3.82 2djiA1 PRO 210 HD3 -0.05 0.15 -0.34 -0.04 3.65 3.37 2djiA1 VAL 211 H 0.10 0.49 0.36 -0.55 8.24 8.65 2djiA1 VAL 211 HA 0.22 0.24 0.66 -0.75 4.13 4.49 2djiA1 VAL 211 HB 0.36 0.08 -0.22 -0.04 2.12 2.29 2djiA1 VAL 211 HG13 0.16 0.00 -0.11 -0.04 0.97 0.98 2djiA1 VAL 211 HG23 0.06 -0.01 -0.26 -0.04 0.95 0.70 2djiA1 ILE 212 H 0.06 0.76 0.21 -0.55 8.25 8.73 2djiA1 ILE 212 HA 0.05 0.09 0.94 -0.75 4.18 4.50 2djiA1 ILE 212 HB 0.01 0.04 0.16 -0.04 1.89 2.06 2djiA1 ILE 212 HG12 0.04 -0.03 -0.07 -0.04 1.49 1.39 2djiA1 ILE 212 HG13 0.08 -0.01 -0.21 -0.04 1.21 1.02 2djiA1 ILE 212 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.79 2djiA1 ILE 212 HD13 0.07 0.02 -0.11 -0.04 0.88 0.82 2djiA1 TYR 213 H 0.14 0.71 0.23 -0.55 8.29 8.82 2djiA1 TYR 213 HA -0.05 0.23 0.86 -0.75 4.56 4.84 2djiA1 TYR 213 HB2 0.13 0.02 -0.12 -0.04 3.06 3.04 2djiA1 TYR 213 HB3 0.26 -0.11 0.13 -0.04 2.98 3.21 2djiA1 TYR 213 HD2 0.12 0.04 -0.31 -0.04 7.15 6.95 2djiA1 TYR 213 HE2 -0.22 -0.03 -0.19 -0.04 6.85 6.37 2djiA1 ALA 214 H -0.04 0.76 0.27 -0.55 8.40 8.85 2djiA1 ALA 214 HA 0.00 0.20 1.12 -0.75 4.34 4.90 2djiA1 ALA 214 HB3 0.16 0.01 0.03 -0.04 1.41 1.57 2djiA1 GLY 215 H -0.08 0.71 0.23 -0.55 8.43 8.74 2djiA1 GLY 215 HA2 0.02 -0.00 0.83 -0.51 4.01 4.34 2djiA1 GLY 215 HA3 -0.05 0.04 0.39 -0.51 4.01 3.89 2djiA1 ILE 216 H 0.02 0.09 0.22 -0.55 8.25 8.03 2djiA1 ILE 216 HA -0.01 0.07 0.31 -0.75 4.18 3.79 2djiA1 ILE 216 HB 0.03 0.10 0.18 -0.04 1.89 2.16 2djiA1 ILE 216 HG12 0.04 -0.13 0.10 -0.04 1.49 1.47 2djiA1 ILE 216 HG13 0.02 0.04 -0.17 -0.04 1.21 1.06 2djiA1 ILE 216 HG23 0.06 -0.00 -0.03 -0.04 0.93 0.91 2djiA1 ILE 216 HD13 0.05 0.04 0.03 -0.04 0.88 0.95 2djiA1 GLY 217 H -0.02 0.51 -0.37 -0.55 8.43 8.01 2djiA1 GLY 217 HA2 0.01 0.12 0.54 -0.51 4.01 4.17 2djiA1 GLY 217 HA3 -0.02 -0.12 0.40 -0.51 4.01 3.76 2djiA1 THR 218 H -0.01 0.61 -0.17 -0.55 8.28 8.17 2djiA1 THR 218 HA 0.10 0.07 0.57 -0.75 4.39 4.37 2djiA1 THR 218 HB -0.01 -0.06 -0.00 -0.04 4.32 4.21 2djiA1 THR 218 HG23 0.00 0.00 -0.10 -0.04 1.22 1.08 2djiA1 MET 219 H -0.01 0.48 -0.44 -0.55 8.47 7.96 2djiA1 MET 219 HA -0.12 -0.07 0.42 -0.75 4.52 3.99 2djiA1 MET 219 HB2 -0.01 0.15 0.18 -0.04 2.15 2.42 2djiA1 MET 219 HB3 -0.04 0.05 0.01 -0.04 2.03 2.02 2djiA1 MET 219 HG2 -0.03 -0.18 0.11 -0.04 2.63 2.49 2djiA1 MET 219 HG3 0.01 0.05 0.15 -0.04 2.56 2.73 2djiA1 MET 219 HE3 0.07 -0.02 0.09 -0.04 2.10 2.20 2djiA1 GLY 220 H -0.18 0.11 0.24 -0.55 8.43 8.06 2djiA1 GLY 220 HA2 -0.22 0.06 0.40 -0.51 4.01 3.74 2djiA1 GLY 220 HA3 -0.42 0.18 0.64 -0.51 4.01 3.90 2djiA1 HIS 221 H -0.21 0.54 -0.14 -0.55 8.41 8.06 2djiA1 HIS 221 HA -0.06 0.18 0.91 -0.75 4.63 4.91 2djiA1 HIS 221 HB2 -0.06 0.07 0.01 -0.04 3.26 3.24 2djiA1 HIS 221 HB3 -0.04 -0.09 0.14 -0.04 3.20 3.16 2djiA1 HIS 221 HD2 -0.02 0.02 -0.05 -0.04 6.97 6.88 2djiA1 HIS 221 HE1 -0.01 0.03 -0.00 -0.04 7.75 7.72 2djiA1 GLY 222 H -0.18 0.14 0.05 -0.55 8.43 7.88 2djiA1 GLY 222 HA2 -0.31 -0.01 0.40 -0.51 4.01 3.58 2djiA1 GLY 222 HA3 -0.34 0.51 0.43 -0.51 4.01 4.10 2djiA1 PRO 223 HA -0.07 0.06 0.44 -0.51 4.44 4.35 2djiA1 PRO 223 HB2 -0.02 0.03 0.02 -0.04 2.28 2.27 2djiA1 PRO 223 HB3 -0.03 0.05 0.06 -0.04 2.02 2.06 2djiA1 PRO 223 HG2 -0.04 0.10 0.04 -0.04 2.03 2.09 2djiA1 PRO 223 HG3 -0.05 0.05 0.05 -0.04 2.03 2.04 2djiA1 PRO 223 HD2 -0.06 0.10 -0.07 -0.04 3.68 3.60 2djiA1 PRO 223 HD3 -0.11 0.14 0.12 -0.04 3.65 3.77 2djiA1 ALA 224 H 0.00 0.19 -0.34 -0.55 8.40 7.71 2djiA1 ALA 224 HA 0.00 0.07 0.40 -0.75 4.34 4.06 2djiA1 ALA 224 HB3 0.02 0.05 0.03 -0.04 1.41 1.48 2djiA1 VAL 225 H 0.01 0.48 -0.09 -0.55 8.24 8.09 2djiA1 VAL 225 HA 0.04 0.03 0.43 -0.75 4.13 3.87 2djiA1 VAL 225 HB 0.18 0.11 0.14 -0.04 2.12 2.50 2djiA1 VAL 225 HG13 0.19 -0.02 -0.12 -0.04 0.97 0.98 2djiA1 VAL 225 HG23 0.05 0.05 -0.01 -0.04 0.95 1.00 2djiA1 GLN 226 H -0.05 0.66 -0.11 -0.55 8.47 8.43 2djiA1 GLN 226 HA -0.25 0.01 0.42 -0.75 4.36 3.79 2djiA1 GLN 226 HB2 -0.22 0.12 0.15 -0.04 2.15 2.17 2djiA1 GLN 226 HB3 -0.63 -0.06 0.03 -0.04 2.02 1.31 2djiA1 GLN 226 HG2 -1.14 -0.05 0.01 -0.04 2.40 1.17 2djiA1 GLN 226 HG3 -0.13 0.23 0.05 -0.04 2.39 2.51 2djiA1 GLN 226 HE21 -0.14 -0.03 0.02 -0.04 6.97 6.79 2djiA1 GLN 226 HE22 -0.33 0.05 0.01 -0.04 7.69 7.38 2djiA1 GLU 227 H -0.02 0.50 -0.20 -0.55 8.60 8.33 2djiA1 GLU 227 HA 0.03 0.01 0.43 -0.75 4.29 4.00 2djiA1 GLU 227 HB2 0.00 0.02 0.11 -0.04 2.09 2.18 2djiA1 GLU 227 HB3 0.00 0.10 0.14 -0.04 1.99 2.19 2djiA1 GLU 227 HG2 -0.00 0.03 -0.17 -0.04 2.34 2.15 2djiA1 GLU 227 HG3 0.00 -0.04 0.04 -0.04 2.34 2.30 2djiA1 LEU 228 H 0.02 0.50 -0.20 -0.55 8.37 8.13 2djiA1 LEU 228 HA 0.00 0.06 0.45 -0.75 4.35 4.11 2djiA1 LEU 228 HB2 0.01 0.01 0.09 -0.04 1.64 1.71 2djiA1 LEU 228 HB3 0.03 0.10 0.16 -0.04 1.64 1.88 2djiA1 LEU 228 HG 0.03 0.01 -0.30 -0.04 1.64 1.34 2djiA1 LEU 228 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.79 2djiA1 LEU 228 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 2djiA1 ALA 229 H 0.09 0.54 -0.14 -0.55 8.40 8.33 2djiA1 ALA 229 HA 0.14 0.02 0.39 -0.75 4.34 4.13 2djiA1 ALA 229 HB3 0.35 0.05 0.09 -0.04 1.41 1.86 2djiA1 ARG 230 H 0.14 0.49 -0.23 -0.55 8.46 8.30 2djiA1 ARG 230 HA -0.42 0.00 0.43 -0.75 4.34 3.60 2djiA1 ARG 230 HB2 0.05 0.10 0.15 -0.04 1.90 2.17 2djiA1 ARG 230 HB3 -0.03 -0.02 0.01 -0.04 1.80 1.71 2djiA1 ARG 230 HG2 0.27 -0.05 0.01 -0.04 1.67 1.86 2djiA1 ARG 230 HG3 0.46 0.05 0.04 -0.04 1.67 2.18 2djiA1 ARG 230 HD2 0.30 -0.10 -0.01 -0.04 3.22 3.37 2djiA1 ARG 230 HD3 0.21 0.01 -0.06 -0.04 3.22 3.34 2djiA1 LYS 231 H -0.05 0.46 -0.18 -0.55 8.42 8.10 2djiA1 LYS 231 HA -0.11 -0.01 0.42 -0.75 4.32 3.88 2djiA1 LYS 231 HB2 -0.04 0.01 0.12 -0.04 1.87 1.93 2djiA1 LYS 231 HB3 -0.04 0.04 0.15 -0.04 1.79 1.90 2djiA1 LYS 231 HG2 -0.05 0.07 -0.35 -0.04 1.46 1.10 2djiA1 LYS 231 HG3 -0.05 -0.13 0.02 -0.04 1.46 1.26 2djiA1 LYS 231 HD2 -0.02 -0.10 -0.04 -0.04 1.69 1.49 2djiA1 LYS 231 HD3 -0.02 0.04 -0.05 -0.04 1.68 1.61 2djiA1 LYS 231 HE2 -0.03 0.12 -0.38 -0.04 2.99 2.67 2djiA1 LYS 231 HE3 -0.03 -0.20 -0.07 -0.04 2.99 2.65 2djiA1 ILE 232 H -0.08 0.49 -0.10 -0.55 8.25 8.02 2djiA1 ILE 232 HA -0.08 0.17 0.84 -0.75 4.18 4.36 2djiA1 ILE 232 HB -0.01 0.03 0.05 -0.04 1.89 1.93 2djiA1 ILE 232 HG12 0.01 0.25 -0.03 -0.04 1.49 1.67 2djiA1 ILE 232 HG13 0.04 -0.02 -0.38 -0.04 1.21 0.80 2djiA1 ILE 232 HG23 -0.02 0.04 -0.13 -0.04 0.93 0.77 2djiA1 ILE 232 HD13 0.03 -0.04 -0.15 -0.04 0.88 0.69 2djiA1 LYS 233 H -0.36 0.21 -0.49 -0.55 8.42 7.23 2djiA1 LYS 233 HA -1.34 0.03 0.28 -0.75 4.32 2.54 2djiA1 LYS 233 HB2 -0.11 0.18 -0.12 -0.04 1.87 1.78 2djiA1 LYS 233 HB3 -0.22 -0.22 0.13 -0.04 1.79 1.43 2djiA1 LYS 233 HG2 -0.44 0.23 -0.29 -0.04 1.46 0.92 2djiA1 LYS 233 HG3 -0.37 -0.17 -0.36 -0.04 1.46 0.52 2djiA1 LYS 233 HD2 -2.50 -0.19 -0.03 -0.04 1.69 -1.08 2djiA1 LYS 233 HD3 -1.79 0.10 0.06 -0.04 1.68 0.00 2djiA1 LYS 233 HE2 -0.41 0.02 -0.05 -0.04 2.99 2.51 2djiA1 LYS 233 HE3 -0.57 -0.16 0.03 -0.04 2.99 2.25 2djiA1 ALA 234 H 0.12 0.42 0.02 -0.55 8.40 8.41 2djiA1 ALA 234 HA 0.43 0.32 0.81 -0.75 4.34 5.15 2djiA1 ALA 234 HB3 0.17 -0.04 -0.23 -0.04 1.41 1.27 2djiA1 PRO 235 HA -0.10 0.06 0.46 -0.51 4.44 4.35 2djiA1 PRO 235 HB2 -0.17 -0.06 -0.05 -0.04 2.28 1.97 2djiA1 PRO 235 HB3 -0.37 0.03 0.06 -0.04 2.02 1.69 2djiA1 PRO 235 HG2 -0.67 0.01 0.01 -0.04 2.03 1.34 2djiA1 PRO 235 HG3 -0.40 0.01 0.00 -0.04 2.03 1.61 2djiA1 PRO 235 HD2 0.39 0.27 0.28 -0.04 3.68 4.58 2djiA1 PRO 235 HD3 0.34 0.29 0.19 -0.04 3.65 4.43 2djiA1 VAL 236 H -0.20 0.70 0.35 -0.55 8.24 8.54 2djiA1 VAL 236 HA -0.15 0.27 1.17 -0.75 4.13 4.67 2djiA1 VAL 236 HB -0.25 -0.05 0.04 -0.04 2.12 1.81 2djiA1 VAL 236 HG13 -0.83 -0.03 -0.22 -0.04 0.97 -0.16 2djiA1 VAL 236 HG23 0.02 0.01 -0.13 -0.04 0.95 0.81 2djiA1 ILE 237 H -0.30 0.93 0.47 -0.55 8.25 8.81 2djiA1 ILE 237 HA -0.55 0.19 0.94 -0.75 4.18 4.00 2djiA1 ILE 237 HB -0.71 -0.03 0.10 -0.04 1.89 1.21 2djiA1 ILE 237 HG12 -0.40 -0.02 -0.12 -0.04 1.49 0.91 2djiA1 ILE 237 HG13 -0.28 0.01 -0.32 -0.04 1.21 0.58 2djiA1 ILE 237 HG23 -1.06 0.01 -0.08 -0.04 0.93 -0.25 2djiA1 ILE 237 HD13 -0.20 -0.02 -0.14 -0.04 0.88 0.49 2djiA1 THR 238 H -0.66 0.67 0.23 -0.55 8.28 7.97 2djiA1 THR 238 HA -0.24 0.32 1.00 -0.75 4.39 4.72 2djiA1 THR 238 HB -0.45 0.00 -0.14 -0.04 4.32 3.69 2djiA1 THR 238 HG23 -1.41 0.01 -0.32 -0.04 1.22 -0.54 2djiA1 THR 239 H -0.13 0.21 0.21 -0.55 8.28 8.03 2djiA1 THR 239 HA 0.05 0.23 0.93 -0.75 4.39 4.84 2djiA1 THR 239 HB 0.26 -0.03 0.17 -0.04 4.32 4.68 2djiA1 THR 239 HG23 0.20 0.06 -0.12 -0.04 1.22 1.32 2djiA1 GLY 240 H 0.27 0.19 0.17 -0.55 8.43 8.50 2djiA1 GLY 240 HA2 0.26 0.15 0.34 -0.51 4.01 4.24 2djiA1 GLY 240 HA3 0.22 0.08 0.35 -0.51 4.01 4.16 2djiA1 LYS 241 H 0.14 -0.08 -0.47 -0.55 8.42 7.46 2djiA1 LYS 241 HA 0.24 0.26 0.83 -0.75 4.32 4.89 2djiA1 LYS 241 HB2 0.14 -0.12 0.06 -0.04 1.87 1.91 2djiA1 LYS 241 HB3 0.17 0.11 0.11 -0.04 1.79 2.14 2djiA1 LYS 241 HG2 0.27 0.05 0.00 -0.04 1.46 1.74 2djiA1 LYS 241 HG3 0.23 -0.09 -0.08 -0.04 1.46 1.47 2djiA1 LYS 241 HD2 0.15 -0.02 -0.02 -0.04 1.69 1.75 2djiA1 LYS 241 HD3 0.14 -0.08 0.01 -0.04 1.68 1.71 2djiA1 LYS 241 HE2 0.11 -0.01 0.05 -0.04 2.99 3.10 2djiA1 LYS 241 HE3 0.12 0.03 0.05 -0.04 2.99 3.16 2djiA1 ASN 242 H 0.01 0.30 -0.14 -0.55 8.53 8.16 2djiA1 ASN 242 HA 0.01 0.30 0.91 -0.75 4.76 5.23 2djiA1 ASN 242 HB2 0.01 -0.19 -0.05 -0.04 2.88 2.60 2djiA1 ASN 242 HB3 -0.05 -0.01 0.12 -0.04 2.79 2.82 2djiA1 ASN 242 HD21 -0.14 -0.01 -0.23 -0.04 7.03 6.61 2djiA1 ASN 242 HD22 0.07 0.17 -0.18 -0.04 7.74 7.76 2djiA1 PHE 243 H 0.06 0.21 -0.23 -0.55 8.34 7.83 2djiA1 PHE 243 HA 0.03 0.07 0.32 -0.75 4.62 4.29 2djiA1 PHE 243 HB2 -0.41 -0.00 0.00 -0.04 3.15 2.69 2djiA1 PHE 243 HB3 -0.10 0.10 -0.11 -0.04 3.06 2.91 2djiA1 PHE 243 HD2 -0.15 0.04 -0.07 -0.04 7.28 7.06 2djiA1 PHE 243 HE2 -0.42 -0.01 -0.18 -0.04 7.38 6.73 2djiA1 PHE 243 HZ -0.54 -0.22 -0.13 -0.04 7.32 6.39 2djiA1 GLU 244 H 0.08 0.11 -0.26 -0.55 8.60 8.00 2djiA1 GLU 244 HA 0.14 0.11 0.11 -0.75 4.29 3.89 2djiA1 GLU 244 HB2 0.14 0.24 -0.12 -0.04 2.09 2.32 2djiA1 GLU 244 HB3 0.20 -0.10 -0.08 -0.04 1.99 1.96 2djiA1 GLU 244 HG2 0.06 -0.16 -0.10 -0.04 2.34 2.11 2djiA1 GLU 244 HG3 0.05 0.03 -0.28 -0.04 2.34 2.10 2djiA1 THR 245 H -0.11 0.21 -0.59 -0.55 8.28 7.24 2djiA1 THR 245 HA -0.22 0.01 0.38 -0.75 4.39 3.80 2djiA1 THR 245 HB -0.66 0.22 -0.02 -0.04 4.32 3.82 2djiA1 THR 245 HG23 -0.75 -0.06 -0.10 -0.04 1.22 0.27 2djiA1 PHE 246 H -0.04 0.45 -0.43 -0.55 8.34 7.77 2djiA1 PHE 246 HA -0.09 0.09 0.90 -0.75 4.62 4.76 2djiA1 PHE 246 HB2 -0.05 0.10 -0.10 -0.04 3.15 3.07 2djiA1 PHE 246 HB3 -0.07 -0.00 -0.03 -0.04 3.06 2.91 2djiA1 PHE 246 HD2 -0.26 0.04 -0.08 -0.04 7.28 6.94 2djiA1 PHE 246 HE2 -0.19 -0.01 -0.10 -0.04 7.38 7.04 2djiA1 PHE 246 HZ -0.12 -0.03 -0.10 -0.04 7.32 7.03 2djiA1 GLU 247 H 0.08 0.06 0.11 -0.55 8.60 8.30 2djiA1 GLU 247 HA 0.14 0.15 0.64 -0.75 4.29 4.46 2djiA1 GLU 247 HB2 0.03 -0.08 0.14 -0.04 2.09 2.13 2djiA1 GLU 247 HB3 -0.08 -0.01 0.03 -0.04 1.99 1.90 2djiA1 GLU 247 HG2 0.00 -0.02 0.06 -0.04 2.34 2.34 2djiA1 GLU 247 HG3 -0.00 0.00 0.03 -0.04 2.34 2.33 2djiA1 TRP 248 H 0.45 0.55 0.25 -0.55 7.97 8.67 2djiA1 TRP 248 HA 0.25 0.06 0.27 -0.75 4.62 4.44 2djiA1 TRP 248 HB2 0.18 0.05 0.06 -0.04 3.23 3.48 2djiA1 TRP 248 HB3 0.16 0.10 0.17 -0.04 3.23 3.62 2djiA1 TRP 248 HD1 0.09 0.18 -0.21 -0.04 7.22 7.25 2djiA1 TRP 248 HE1 0.02 0.00 -0.05 -0.04 10.20 10.14 2djiA1 TRP 248 HE3 -0.12 0.04 -0.28 -0.04 7.59 7.19 2djiA1 TRP 248 HZ2 -0.13 -0.01 -0.04 -0.04 7.44 7.22 2djiA1 TRP 248 HZ3 -0.34 -0.00 -0.09 -0.04 7.13 6.66 2djiA1 TRP 248 HH2 -0.28 -0.02 -0.05 -0.04 7.19 6.80 2djiA1 ASP 249 H -1.02 0.00 -0.43 -0.55 8.40 6.40 2djiA1 ASP 249 HA -0.45 0.28 0.73 -0.75 4.63 4.43 2djiA1 ASP 249 HB2 -0.73 -0.01 0.10 -0.04 2.71 2.04 2djiA1 ASP 249 HB3 -2.56 0.03 -0.04 -0.04 2.70 0.08 2djiA1 PHE 250 H 0.05 0.60 -0.34 -0.55 8.34 8.10 2djiA1 PHE 250 HA -0.11 -0.04 0.40 -0.75 4.62 4.12 2djiA1 PHE 250 HB2 -0.02 -0.02 0.14 -0.04 3.15 3.20 2djiA1 PHE 250 HB3 -0.08 0.06 0.08 -0.04 3.06 3.08 2djiA1 PHE 250 HD2 -0.12 0.03 -0.06 -0.04 7.28 7.09 2djiA1 PHE 250 HE2 -0.01 0.08 -0.08 -0.04 7.38 7.34 2djiA1 PHE 250 HZ 0.16 0.14 0.00 -0.04 7.32 7.59 2djiA1 GLU 251 H -0.36 0.09 0.19 -0.55 8.60 7.98 2djiA1 GLU 251 HA -0.31 0.15 0.33 -0.75 4.29 3.71 2djiA1 GLU 251 HB2 -0.33 0.02 0.04 -0.04 2.09 1.77 2djiA1 GLU 251 HB3 -0.21 0.03 0.14 -0.04 1.99 1.91 2djiA1 GLU 251 HG2 -0.37 -0.08 0.12 -0.04 2.34 1.97 2djiA1 GLU 251 HG3 -0.53 0.01 -0.07 -0.04 2.34 1.71 2djiA1 ALA 252 H -1.82 0.01 -0.29 -0.55 8.40 5.75 2djiA1 ALA 252 HA -0.72 0.28 0.83 -0.75 4.34 3.98 2djiA1 ALA 252 HB3 -0.81 -0.01 -0.01 -0.04 1.41 0.54 2djiA1 LEU 253 H -0.33 0.49 -0.35 -0.55 8.37 7.63 2djiA1 LEU 253 HA -0.29 0.06 0.68 -0.75 4.35 4.05 2djiA1 LEU 253 HB2 0.07 -0.08 0.01 -0.04 1.64 1.60 2djiA1 LEU 253 HB3 0.02 0.23 0.10 -0.04 1.64 1.95 2djiA1 LEU 253 HG -0.62 -0.09 -0.25 -0.04 1.64 0.64 2djiA1 LEU 253 HD13 -0.67 0.00 -0.06 -0.04 0.93 0.16 2djiA1 LEU 253 HD23 0.14 0.05 -0.09 -0.04 0.89 0.95 2djiA1 THR 254 H -0.43 0.79 0.37 -0.55 8.28 8.46 2djiA1 THR 254 HA -0.21 0.17 0.67 -0.75 4.39 4.27 2djiA1 THR 254 HB -0.34 -0.24 -0.20 -0.04 4.32 3.50 2djiA1 THR 254 HG23 -0.37 0.05 -0.13 -0.04 1.22 0.73 2djiA1 GLY 255 H -0.89 0.11 -0.05 -0.55 8.43 7.05 2djiA1 GLY 255 HA2 -1.72 0.10 0.22 -0.51 4.01 2.10 2djiA1 GLY 255 HA3 -1.90 0.10 0.73 -0.51 4.01 2.43 2djiA1 SER 256 H -0.42 0.10 0.17 -0.55 8.46 7.77 2djiA1 SER 256 HA -0.42 0.31 0.95 -0.75 4.49 4.58 2djiA1 SER 256 HB2 0.03 -0.03 0.09 -0.04 3.95 4.00 2djiA1 SER 256 HB3 -0.14 -0.05 -0.33 -0.04 3.93 3.37 2djiA1 THR 257 H -0.19 0.10 0.09 -0.55 8.28 7.74 2djiA1 THR 257 HA -0.08 0.22 0.68 -0.75 4.39 4.46 2djiA1 THR 257 HB 0.01 0.00 0.03 -0.04 4.32 4.32 2djiA1 THR 257 HG23 -0.20 0.02 -0.25 -0.04 1.22 0.75 2djiA1 TYR 258 H 0.10 0.15 0.03 -0.55 8.29 8.02 2djiA1 TYR 258 HA -0.04 0.09 0.22 -0.75 4.56 4.08 2djiA1 TYR 258 HB2 0.00 -0.02 -0.19 -0.04 3.06 2.81 2djiA1 TYR 258 HB3 -0.24 0.12 0.10 -0.04 2.98 2.92 2djiA1 TYR 258 HD2 -0.68 0.07 0.04 -0.04 7.15 6.53 2djiA1 TYR 258 HE2 -0.08 0.07 0.01 -0.04 6.85 6.80 2djiA1 ARG 259 H -1.74 0.11 0.04 -0.55 8.46 6.33 2djiA1 ARG 259 HA -0.28 -0.04 0.28 -0.75 4.34 3.55 2djiA1 ARG 259 HB2 -0.31 -0.03 0.10 -0.04 1.90 1.62 2djiA1 ARG 259 HB3 -0.08 0.03 -0.06 -0.04 1.80 1.65 2djiA1 ARG 259 HG2 -0.45 -0.03 0.01 -0.04 1.67 1.15 2djiA1 ARG 259 HG3 -1.65 0.00 0.06 -0.04 1.67 0.04 2djiA1 ARG 259 HD2 -0.19 0.05 -0.00 -0.04 3.22 3.03 2djiA1 ARG 259 HD3 -0.05 0.01 0.01 -0.04 3.22 3.14 2djiA1 VAL 260 H 0.01 0.08 -0.15 -0.55 8.24 7.63 2djiA1 VAL 260 HA 0.10 0.11 0.59 -0.75 4.13 4.17 2djiA1 VAL 260 HB 0.17 -0.04 0.15 -0.04 2.12 2.36 2djiA1 VAL 260 HG13 0.13 0.01 -0.05 -0.04 0.97 1.02 2djiA1 VAL 260 HG23 0.12 -0.02 -0.04 -0.04 0.95 0.97 2djiA1 GLY 261 H 0.10 0.53 -0.15 -0.55 8.43 8.36 2djiA1 GLY 261 HA2 0.18 -0.07 0.37 -0.51 4.01 3.98 2djiA1 GLY 261 HA3 0.05 0.25 -0.06 -0.51 4.01 3.74 2djiA1 TRP 262 H -0.02 0.41 0.28 -0.55 7.97 8.09 2djiA1 TRP 262 HA -0.66 0.20 0.92 -0.75 4.62 4.33 2djiA1 TRP 262 HB2 -0.51 0.14 0.18 -0.04 3.23 3.00 2djiA1 TRP 262 HB3 -1.51 -0.04 0.16 -0.04 3.23 1.80 2djiA1 TRP 262 HD1 0.01 -0.07 -0.74 -0.04 7.22 6.37 2djiA1 TRP 262 HE1 -0.15 0.24 -0.27 -0.04 10.20 9.97 2djiA1 TRP 262 HE3 -0.19 -0.00 -0.16 -0.04 7.59 7.20 2djiA1 TRP 262 HZ2 0.27 0.13 -0.02 -0.04 7.44 7.78 2djiA1 TRP 262 HZ3 0.10 0.18 -0.07 -0.04 7.13 7.31 2djiA1 TRP 262 HH2 0.23 0.15 -0.03 -0.04 7.19 7.49 2djiA1 LYS 263 H -2.13 0.16 0.16 -0.55 8.42 6.07 2djiA1 LYS 263 HA -0.29 0.11 0.45 -0.75 4.32 3.83 2djiA1 LYS 263 HB2 -0.20 0.00 0.07 -0.04 1.87 1.71 2djiA1 LYS 263 HB3 -0.50 0.05 0.17 -0.04 1.79 1.47 2djiA1 LYS 263 HG2 -0.08 0.03 -0.31 -0.04 1.46 1.06 2djiA1 LYS 263 HG3 -0.04 -0.05 -0.04 -0.04 1.46 1.28 2djiA1 LYS 263 HD2 0.12 -0.01 -0.08 -0.04 1.69 1.68 2djiA1 LYS 263 HD3 0.23 0.05 -0.04 -0.04 1.68 1.88 2djiA1 LYS 263 HE2 0.09 -0.14 -0.15 -0.04 2.99 2.75 2djiA1 LYS 263 HE3 0.12 -0.02 -0.27 -0.04 2.99 2.78 2djiA1 PRO 264 HA -0.31 -0.00 0.39 -0.51 4.44 4.01 2djiA1 PRO 264 HB2 -0.21 0.20 0.19 -0.04 2.28 2.42 2djiA1 PRO 264 HB3 -0.26 0.04 0.01 -0.04 2.02 1.77 2djiA1 PRO 264 HG2 -0.01 0.13 0.11 -0.04 2.03 2.22 2djiA1 PRO 264 HG3 -0.07 0.10 -0.05 -0.04 2.03 1.97 2djiA1 PRO 264 HD2 -0.77 0.12 0.10 -0.04 3.68 3.09 2djiA1 PRO 264 HD3 -0.80 0.01 0.21 -0.04 3.65 3.03 2djiA1 ALA 265 H -0.30 0.49 -0.17 -0.55 8.40 7.86 2djiA1 ALA 265 HA -0.30 0.01 0.24 -0.75 4.34 3.54 2djiA1 ALA 265 HB3 -0.37 0.05 -0.51 -0.04 1.41 0.54 2djiA1 ASN 266 H -0.19 0.41 -0.29 -0.55 8.53 7.91 2djiA1 ASN 266 HA -0.07 -0.06 0.40 -0.75 4.76 4.27 2djiA1 ASN 266 HB2 -0.11 0.16 0.18 -0.04 2.88 3.06 2djiA1 ASN 266 HB3 -0.03 -0.00 0.02 -0.04 2.79 2.74 2djiA1 ASN 266 HD21 -0.04 0.21 -0.18 -0.04 7.03 6.98 2djiA1 ASN 266 HD22 -0.12 0.46 -0.02 -0.04 7.74 8.02 2djiA1 GLU 267 H -0.15 0.44 -0.24 -0.55 8.60 8.10 2djiA1 GLU 267 HA 0.10 0.07 0.62 -0.75 4.29 4.32 2djiA1 GLU 267 HB2 -0.26 0.14 0.14 -0.04 2.09 2.07 2djiA1 GLU 267 HB3 0.15 -0.12 0.03 -0.04 1.99 2.00 2djiA1 GLU 267 HG2 0.12 -0.05 0.02 -0.04 2.34 2.39 2djiA1 GLU 267 HG3 -0.02 0.17 0.01 -0.04 2.34 2.46 2djiA1 THR 268 H -0.26 0.69 0.04 -0.55 8.28 8.20 2djiA1 THR 268 HA -0.03 0.01 0.31 -0.75 4.39 3.92 2djiA1 THR 268 HB -0.19 0.03 0.07 -0.04 4.32 4.19 2djiA1 THR 268 HG23 0.02 -0.00 -0.23 -0.04 1.22 0.96 2djiA1 ILE 269 H -0.03 0.54 -0.15 -0.55 8.25 8.07 2djiA1 ILE 269 HA 0.15 0.02 0.27 -0.75 4.18 3.86 2djiA1 ILE 269 HB 0.01 -0.02 0.03 -0.04 1.89 1.86 2djiA1 ILE 269 HG12 0.02 -0.12 -0.12 -0.04 1.49 1.22 2djiA1 ILE 269 HG13 0.09 0.17 -0.03 -0.04 1.21 1.39 2djiA1 ILE 269 HG23 -0.03 0.03 -0.08 -0.04 0.93 0.81 2djiA1 ILE 269 HD13 0.39 -0.03 -0.08 -0.04 0.88 1.12 2djiA1 LEU 270 H 0.07 0.24 -0.48 -0.55 8.37 7.65 2djiA1 LEU 270 HA -0.07 0.09 0.54 -0.75 4.35 4.16 2djiA1 LEU 270 HB2 0.04 0.07 0.08 -0.04 1.64 1.78 2djiA1 LEU 270 HB3 -0.70 -0.08 0.09 -0.04 1.64 0.91 2djiA1 LEU 270 HG -0.04 0.12 0.07 -0.04 1.64 1.75 2djiA1 LEU 270 HD13 -0.09 -0.03 0.03 -0.04 0.93 0.80 2djiA1 LEU 270 HD23 -0.16 0.01 -0.01 -0.04 0.89 0.69 2djiA1 GLU 271 H 0.29 0.38 -0.33 -0.55 8.60 8.39 2djiA1 GLU 271 HA 0.27 0.08 0.85 -0.75 4.29 4.74 2djiA1 GLU 271 HB2 0.80 0.10 0.05 -0.04 2.09 3.01 2djiA1 GLU 271 HB3 0.54 -0.06 0.09 -0.04 1.99 2.52 2djiA1 GLU 271 HG2 0.55 0.06 -0.16 -0.04 2.34 2.75 2djiA1 GLU 271 HG3 0.65 -0.09 -0.08 -0.04 2.34 2.78 2djiA1 ALA 272 H 0.21 0.15 -0.23 -0.55 8.40 7.99 2djiA1 ALA 272 HA -0.30 0.06 0.47 -0.75 4.34 3.82 2djiA1 ALA 272 HB3 0.19 0.01 -0.07 -0.04 1.41 1.50 2djiA1 ASP 273 H -0.24 0.50 0.31 -0.55 8.40 8.43 2djiA1 ASP 273 HA -0.06 0.24 0.99 -0.75 4.63 5.05 2djiA1 ASP 273 HB2 -0.19 -0.16 0.19 -0.04 2.71 2.51 2djiA1 ASP 273 HB3 -0.09 -0.02 0.08 -0.04 2.70 2.62 2djiA1 THR 274 H -0.08 0.33 0.16 -0.55 8.28 8.14 2djiA1 THR 274 HA -0.02 0.27 1.09 -0.75 4.39 4.96 2djiA1 THR 274 HB -0.03 -0.03 0.05 -0.04 4.32 4.26 2djiA1 THR 274 HG23 -0.03 -0.00 -0.30 -0.04 1.22 0.85 2djiA1 VAL 275 H -0.08 0.58 0.32 -0.55 8.24 8.51 2djiA1 VAL 275 HA 0.01 0.33 1.09 -0.75 4.13 4.81 2djiA1 VAL 275 HB -0.33 -0.03 0.16 -0.04 2.12 1.88 2djiA1 VAL 275 HG13 -0.09 -0.03 -0.26 -0.04 0.97 0.54 2djiA1 VAL 275 HG23 0.14 0.02 -0.19 -0.04 0.95 0.87 2djiA1 LEU 276 H -0.01 0.73 0.34 -0.55 8.37 8.89 2djiA1 LEU 276 HA -0.13 0.15 0.85 -0.75 4.35 4.47 2djiA1 LEU 276 HB2 -0.02 0.05 -0.00 -0.04 1.64 1.62 2djiA1 LEU 276 HB3 0.00 -0.04 0.26 -0.04 1.64 1.82 2djiA1 LEU 276 HG -0.03 -0.08 -0.19 -0.04 1.64 1.29 2djiA1 LEU 276 HD13 -0.05 0.02 -0.16 -0.04 0.93 0.71 2djiA1 LEU 276 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.75 2djiA1 PHE 277 H -0.27 0.86 0.22 -0.55 8.34 8.60 2djiA1 PHE 277 HA -0.14 0.17 0.70 -0.75 4.62 4.59 2djiA1 PHE 277 HB2 -1.13 0.02 0.03 -0.04 3.15 2.04 2djiA1 PHE 277 HB3 -0.48 -0.05 0.27 -0.04 3.06 2.76 2djiA1 PHE 277 HD2 -0.13 0.01 -0.02 -0.04 7.28 7.10 2djiA1 PHE 277 HE2 -0.17 0.03 -0.09 -0.04 7.38 7.11 2djiA1 PHE 277 HZ 0.18 -0.19 -0.19 -0.04 7.32 7.08 2djiA1 ALA 278 H -0.10 0.67 0.30 -0.55 8.40 8.73 2djiA1 ALA 278 HA -0.11 0.09 1.05 -0.75 4.34 4.62 2djiA1 ALA 278 HB3 -0.04 0.01 -0.01 -0.04 1.41 1.33 2djiA1 GLY 279 H -0.11 0.72 0.37 -0.55 8.43 8.85 2djiA1 GLY 279 HA2 -0.08 0.08 0.46 -0.51 4.01 3.96 2djiA1 GLY 279 HA3 -0.07 -0.09 0.45 -0.51 4.01 3.79 2djiA1 SER 280 H -0.37 0.32 0.00 -0.55 8.46 7.86 2djiA1 SER 280 HA -0.10 0.10 0.87 -0.75 4.49 4.60 2djiA1 SER 280 HB2 -0.31 0.06 -0.24 -0.04 3.95 3.42 2djiA1 SER 280 HB3 -1.49 0.08 -0.15 -0.04 3.93 2.32 2djiA1 ASN 281 H 0.10 0.14 0.04 -0.55 8.53 8.26 2djiA1 ASN 281 HA 0.27 0.21 0.67 -0.75 4.76 5.15 2djiA1 ASN 281 HB2 0.08 0.02 -0.10 -0.04 2.88 2.84 2djiA1 ASN 281 HB3 0.09 0.01 0.08 -0.04 2.79 2.93 2djiA1 ASN 281 HD21 0.04 0.04 0.00 -0.04 7.03 7.08 2djiA1 ASN 281 HD22 0.05 0.03 0.02 -0.04 7.74 7.80 2djiA1 PHE 282 H 0.50 0.06 -0.12 -0.55 8.34 8.24 2djiA1 PHE 282 HA 0.18 0.05 0.39 -0.75 4.62 4.49 2djiA1 PHE 282 HB2 0.29 0.01 0.05 -0.04 3.15 3.46 2djiA1 PHE 282 HB3 0.32 0.04 0.07 -0.04 3.06 3.45 2djiA1 PHE 282 HD2 0.17 -0.00 -0.02 -0.04 7.28 7.39 2djiA1 PHE 282 HE2 0.19 0.07 -0.13 -0.04 7.38 7.48 2djiA1 PHE 282 HZ 0.17 0.08 -0.24 -0.04 7.32 7.30 2djiA1 PRO 283 HA -0.18 0.17 0.52 -0.51 4.44 4.44 2djiA1 PRO 283 HB2 -0.47 0.03 0.08 -0.04 2.28 1.88 2djiA1 PRO 283 HB3 -0.18 0.11 0.16 -0.04 2.02 2.06 2djiA1 PRO 283 HG2 -0.86 -0.02 0.07 -0.04 2.03 1.17 2djiA1 PRO 283 HG3 -0.23 0.10 0.09 -0.04 2.03 1.95 2djiA1 PRO 283 HD2 -0.06 -0.03 0.22 -0.04 3.68 3.77 2djiA1 PRO 283 HD3 0.01 0.21 0.17 -0.04 3.65 4.00 2djiA1 PHE 284 H -1.14 0.08 -0.23 -0.55 8.34 6.50 2djiA1 PHE 284 HA -0.33 0.19 0.64 -0.75 4.62 4.37 2djiA1 PHE 284 HB2 -0.96 0.01 -0.07 -0.04 3.15 2.09 2djiA1 PHE 284 HB3 -0.50 0.01 0.03 -0.04 3.06 2.55 2djiA1 PHE 284 HD2 -0.59 -0.00 -0.02 -0.04 7.28 6.63 2djiA1 PHE 284 HE2 0.10 0.03 -0.00 -0.04 7.38 7.46 2djiA1 PHE 284 HZ 0.18 0.03 0.00 -0.04 7.32 7.49 2djiA1 SER 285 H -0.17 0.28 -0.35 -0.55 8.46 7.67 2djiA1 SER 285 HA 0.11 -0.05 0.25 -0.75 4.49 4.04 2djiA1 SER 285 HB2 0.11 0.01 0.10 -0.04 3.95 4.13 2djiA1 SER 285 HB3 0.29 0.16 -0.01 -0.04 3.93 4.33 2djiA1 GLU 286 H -0.00 0.16 -0.11 -0.55 8.60 8.10 2djiA1 GLU 286 HA 0.02 0.14 0.59 -0.75 4.29 4.28 2djiA1 GLU 286 HB2 -0.02 -0.04 0.10 -0.04 2.09 2.09 2djiA1 GLU 286 HB3 -0.01 0.03 0.00 -0.04 1.99 1.97 2djiA1 GLU 286 HG2 -0.02 0.04 -0.00 -0.04 2.34 2.32 2djiA1 GLU 286 HG3 0.01 0.09 -0.01 -0.04 2.34 2.39 2djiA1 VAL 287 H -0.04 0.11 -0.05 -0.55 8.24 7.71 2djiA1 VAL 287 HA -0.02 0.11 0.38 -0.75 4.13 3.85 2djiA1 VAL 287 HB -0.02 0.01 0.09 -0.04 2.12 2.16 2djiA1 VAL 287 HG13 -0.04 -0.00 0.05 -0.04 0.97 0.94 2djiA1 VAL 287 HG23 -0.06 0.00 0.02 -0.04 0.95 0.87 2djiA1 GLU 288 H -0.04 0.46 -0.32 -0.55 8.60 8.16 2djiA1 GLU 288 HA -0.03 0.21 0.87 -0.75 4.29 4.58 2djiA1 GLU 288 HB2 -0.10 0.06 -0.02 -0.04 2.09 1.99 2djiA1 GLU 288 HB3 -0.09 -0.02 0.09 -0.04 1.99 1.94 2djiA1 GLU 288 HG2 -0.24 -0.04 -0.08 -0.04 2.34 1.94 2djiA1 GLU 288 HG3 -1.32 -0.12 -0.01 -0.04 2.34 0.85 2djiA1 GLY 289 H -0.01 0.34 -0.29 -0.55 8.43 7.92 2djiA1 GLY 289 HA2 0.01 0.06 0.36 -0.51 4.01 3.94 2djiA1 GLY 289 HA3 -0.00 0.05 0.36 -0.51 4.01 3.90 2djiA1 THR 290 H -0.06 0.29 -0.16 -0.55 8.28 7.80 2djiA1 THR 290 HA -0.11 0.09 0.24 -0.75 4.39 3.85 2djiA1 THR 290 HB -0.81 -0.02 0.02 -0.04 4.32 3.47 2djiA1 THR 290 HG23 -0.47 -0.01 -0.16 -0.04 1.22 0.54 2djiA1 PHE 291 H -0.09 0.13 -0.25 -0.55 8.34 7.59 2djiA1 PHE 291 HA 0.02 0.25 0.72 -0.75 4.62 4.85 2djiA1 PHE 291 HB2 -0.00 0.04 -0.02 -0.04 3.15 3.13 2djiA1 PHE 291 HB3 -0.20 0.03 0.08 -0.04 3.06 2.93 2djiA1 PHE 291 HD2 -0.02 0.12 -0.12 -0.04 7.28 7.22 2djiA1 PHE 291 HE2 -0.09 -0.02 -0.13 -0.04 7.38 7.10 2djiA1 PHE 291 HZ -0.61 -0.07 -0.12 -0.04 7.32 6.47 2djiA1 ARG 292 H 0.03 0.52 -0.39 -0.55 8.46 8.07 2djiA1 ARG 292 HA 0.09 0.02 0.29 -0.75 4.34 3.98 2djiA1 ARG 292 HB2 0.01 -0.03 0.09 -0.04 1.90 1.93 2djiA1 ARG 292 HB3 0.02 -0.06 0.14 -0.04 1.80 1.86 2djiA1 ARG 292 HG2 -0.04 0.31 0.11 -0.04 1.67 2.01 2djiA1 ARG 292 HG3 -0.07 -0.00 -0.09 -0.04 1.67 1.47 2djiA1 ARG 292 HD2 -0.02 -0.05 -0.01 -0.04 3.22 3.10 2djiA1 ARG 292 HD3 -0.02 -0.03 0.05 -0.04 3.22 3.18 2djiA1 ASN 293 H 0.02 0.08 -0.34 -0.55 8.53 7.75 2djiA1 ASN 293 HA 0.03 0.21 0.96 -0.75 4.76 5.21 2djiA1 ASN 293 HB2 -0.03 0.05 0.03 -0.04 2.88 2.89 2djiA1 ASN 293 HB3 0.02 0.01 0.10 -0.04 2.79 2.88 2djiA1 ASN 293 HD21 -0.69 -0.12 -0.00 -0.04 7.03 6.18 2djiA1 ASN 293 HD22 -0.49 0.31 0.15 -0.04 7.74 7.67 2djiA1 VAL 294 H 0.10 0.20 -0.20 -0.55 8.24 7.79 2djiA1 VAL 294 HA 0.04 0.30 0.48 -0.75 4.13 4.20 2djiA1 VAL 294 HB 0.04 -0.01 -0.11 -0.04 2.12 2.00 2djiA1 VAL 294 HG13 0.19 -0.04 -0.10 -0.04 0.97 0.99 2djiA1 VAL 294 HG23 -0.04 0.09 -0.12 -0.04 0.95 0.84 2djiA1 ASP 295 H 0.01 0.50 0.40 -0.55 8.40 8.76 2djiA1 ASP 295 HA 0.04 0.15 0.80 -0.75 4.63 4.87 2djiA1 ASP 295 HB2 -0.01 -0.01 0.15 -0.04 2.71 2.81 2djiA1 ASP 295 HB3 0.01 -0.08 0.07 -0.04 2.70 2.66 2djiA1 ASN 296 H 0.02 0.56 0.38 -0.55 8.53 8.94 2djiA1 ASN 296 HA 0.09 0.17 0.88 -0.75 4.76 5.15 2djiA1 ASN 296 HB2 0.00 -0.03 0.04 -0.04 2.88 2.85 2djiA1 ASN 296 HB3 0.02 -0.06 -0.02 -0.04 2.79 2.70 2djiA1 ASN 296 HD21 0.03 0.00 -0.03 -0.04 7.03 6.99 2djiA1 ASN 296 HD22 0.05 -0.07 0.03 -0.04 7.74 7.71 2djiA1 PHE 297 H 0.13 0.14 0.17 -0.55 8.34 8.24 2djiA1 PHE 297 HA -0.17 0.18 1.03 -0.75 4.62 4.90 2djiA1 PHE 297 HB2 -0.37 0.05 -0.18 -0.04 3.15 2.61 2djiA1 PHE 297 HB3 -0.08 0.13 0.24 -0.04 3.06 3.30 2djiA1 PHE 297 HD2 -0.53 -0.03 -0.20 -0.04 7.28 6.48 2djiA1 PHE 297 HE2 -1.45 -0.06 -0.14 -0.04 7.38 5.68 2djiA1 PHE 297 HZ -1.92 -0.08 -0.14 -0.04 7.32 5.14 2djiA1 ILE 298 H -0.37 0.85 0.40 -0.55 8.25 8.59 2djiA1 ILE 298 HA -0.05 0.17 1.05 -0.75 4.18 4.59 2djiA1 ILE 298 HB -0.12 -0.01 0.19 -0.04 1.89 1.91 2djiA1 ILE 298 HG12 -0.03 -0.00 -0.11 -0.04 1.49 1.30 2djiA1 ILE 298 HG13 -0.06 -0.07 -0.24 -0.04 1.21 0.79 2djiA1 ILE 298 HG23 -0.05 -0.01 -0.17 -0.04 0.93 0.66 2djiA1 ILE 298 HD13 -0.04 -0.00 -0.11 -0.04 0.88 0.69 2djiA1 GLN 299 H -0.01 0.64 0.37 -0.55 8.47 8.93 2djiA1 GLN 299 HA -0.02 0.37 1.24 -0.75 4.36 5.20 2djiA1 GLN 299 HB2 0.28 0.00 -0.03 -0.04 2.15 2.36 2djiA1 GLN 299 HB3 0.13 -0.05 0.15 -0.04 2.02 2.22 2djiA1 GLN 299 HG2 0.10 -0.07 -0.37 -0.04 2.40 2.02 2djiA1 GLN 299 HG3 0.21 0.14 0.09 -0.04 2.39 2.79 2djiA1 GLN 299 HE21 0.25 0.18 0.01 -0.04 6.97 7.36 2djiA1 GLN 299 HE22 0.19 -0.01 -0.05 -0.04 7.69 7.78 2djiA1 ILE 300 H -0.02 0.63 0.40 -0.55 8.25 8.71 2djiA1 ILE 300 HA -0.01 0.30 1.03 -0.75 4.18 4.74 2djiA1 ILE 300 HB -0.05 -0.14 0.17 -0.04 1.89 1.83 2djiA1 ILE 300 HG12 -0.03 0.03 -0.15 -0.04 1.49 1.30 2djiA1 ILE 300 HG13 -0.04 -0.04 -0.41 -0.04 1.21 0.69 2djiA1 ILE 300 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.65 2djiA1 ILE 300 HD13 -0.04 -0.00 -0.18 -0.04 0.88 0.62 2djiA1 ASP 301 H -0.01 0.72 0.38 -0.55 8.40 8.95 2djiA1 ASP 301 HA -0.02 0.01 0.63 -0.75 4.63 4.50 2djiA1 ASP 301 HB2 0.03 0.06 -0.33 -0.04 2.71 2.43 2djiA1 ASP 301 HB3 0.02 0.06 -0.10 -0.04 2.70 2.64 2djiA1 ILE 302 H -0.00 0.16 0.18 -0.55 8.25 8.04 2djiA1 ILE 302 HA -0.01 0.07 0.78 -0.75 4.18 4.26 2djiA1 ILE 302 HB -0.01 0.07 0.10 -0.04 1.89 2.02 2djiA1 ILE 302 HG12 0.01 0.08 0.03 -0.04 1.49 1.57 2djiA1 ILE 302 HG13 0.00 -0.13 0.14 -0.04 1.21 1.18 2djiA1 ILE 302 HG23 -0.01 -0.02 -0.21 -0.04 0.93 0.65 2djiA1 ILE 302 HD13 0.01 0.05 -0.23 -0.04 0.88 0.67 2djiA1 ASP 303 H 0.01 0.01 -0.11 -0.55 8.40 7.75 2djiA1 ASP 303 HA -0.00 0.31 0.87 -0.75 4.63 5.06 2djiA1 ASP 303 HB2 0.01 0.09 0.02 -0.04 2.71 2.79 2djiA1 ASP 303 HB3 0.02 -0.07 0.14 -0.04 2.70 2.75 2djiA1 PRO 304 HA 0.00 0.05 0.37 -0.51 4.44 4.35 2djiA1 PRO 304 HB2 -0.00 0.05 0.02 -0.04 2.28 2.31 2djiA1 PRO 304 HB3 -0.00 0.04 0.07 -0.04 2.02 2.09 2djiA1 PRO 304 HG2 -0.02 0.07 0.08 -0.04 2.03 2.12 2djiA1 PRO 304 HG3 -0.02 0.03 0.03 -0.04 2.03 2.04 2djiA1 PRO 304 HD2 -0.01 0.11 0.22 -0.04 3.68 3.96 2djiA1 PRO 304 HD3 -0.01 0.40 0.26 -0.04 3.65 4.25 2djiA1 ALA 305 H 0.01 0.11 -0.32 -0.55 8.40 7.65 2djiA1 ALA 305 HA 0.01 0.11 0.34 -0.75 4.34 4.05 2djiA1 ALA 305 HB3 0.01 0.02 0.02 -0.04 1.41 1.41 2djiA1 MET 306 H 0.03 0.41 -0.46 -0.55 8.47 7.90 2djiA1 MET 306 HA 0.05 0.15 0.64 -0.75 4.52 4.61 2djiA1 MET 306 HB2 0.05 0.08 0.06 -0.04 2.15 2.29 2djiA1 MET 306 HB3 0.09 -0.04 0.07 -0.04 2.03 2.10 2djiA1 MET 306 HG2 0.03 -0.05 -0.07 -0.04 2.63 2.50 2djiA1 MET 306 HG3 0.04 -0.06 -0.01 -0.04 2.56 2.49 2djiA1 MET 306 HE3 0.03 0.04 -0.21 -0.04 2.10 1.92 2djiA1 LEU 307 H 0.03 0.33 -0.20 -0.55 8.37 7.98 2djiA1 LEU 307 HA 0.07 -0.07 0.41 -0.75 4.35 4.01 2djiA1 LEU 307 HB2 0.01 0.16 0.16 -0.04 1.64 1.93 2djiA1 LEU 307 HB3 0.02 -0.03 -0.02 -0.04 1.64 1.57 2djiA1 LEU 307 HG 0.02 0.04 -0.05 -0.04 1.64 1.61 2djiA1 LEU 307 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.78 2djiA1 LEU 307 HD23 0.04 -0.01 -0.16 -0.04 0.89 0.72 2djiA1 GLY 308 H 0.08 0.09 0.24 -0.55 8.43 8.30 2djiA1 GLY 308 HA2 -0.04 0.16 0.36 -0.51 4.01 3.98 2djiA1 GLY 308 HA3 -0.03 0.09 0.57 -0.51 4.01 4.13 2djiA1 LYS 309 H 0.05 0.41 -0.17 -0.55 8.42 8.15 2djiA1 LYS 309 HA -0.00 0.14 0.39 -0.75 4.32 4.09 2djiA1 LYS 309 HB2 0.04 0.15 0.01 -0.04 1.87 2.03 2djiA1 LYS 309 HB3 0.07 -0.02 0.16 -0.04 1.79 1.97 2djiA1 LYS 309 HG2 0.04 -0.05 -0.33 -0.04 1.46 1.07 2djiA1 LYS 309 HG3 0.02 -0.00 -0.03 -0.04 1.46 1.40 2djiA1 LYS 309 HD2 0.03 0.10 -0.01 -0.04 1.69 1.77 2djiA1 LYS 309 HD3 0.06 -0.05 -0.01 -0.04 1.68 1.63 2djiA1 LYS 309 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 2djiA1 LYS 309 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.89 2djiA1 ARG 310 H 0.02 0.08 -0.01 -0.55 8.46 7.99 2djiA1 ARG 310 HA -0.00 0.15 0.57 -0.75 4.34 4.31 2djiA1 ARG 310 HB2 -0.11 -0.00 -0.03 -0.04 1.90 1.72 2djiA1 ARG 310 HB3 0.09 -0.07 0.02 -0.04 1.80 1.80 2djiA1 ARG 310 HG2 0.16 -0.01 -0.05 -0.04 1.67 1.74 2djiA1 ARG 310 HG3 0.32 -0.09 -0.14 -0.04 1.67 1.71 2djiA1 ARG 310 HD2 0.10 -0.04 -0.03 -0.04 3.22 3.21 2djiA1 ARG 310 HD3 0.05 0.06 -0.16 -0.04 3.22 3.13 2djiA1 HIS 311 H -0.23 0.23 -0.41 -0.55 8.41 7.45 2djiA1 HIS 311 HA -0.28 0.07 0.28 -0.75 4.63 3.95 2djiA1 HIS 311 HB2 -0.74 0.10 -0.27 -0.04 3.26 2.31 2djiA1 HIS 311 HB3 -2.24 -0.07 -0.25 -0.04 3.20 0.60 2djiA1 HIS 311 HD2 -0.05 -0.06 -0.07 -0.04 6.97 6.75 2djiA1 HIS 311 HE1 -0.03 0.02 -0.10 -0.04 7.75 7.60 2djiA1 HIS 312 H -0.66 0.13 0.04 -0.55 8.41 7.38 2djiA1 HIS 312 HA -0.14 0.08 0.44 -0.75 4.63 4.25 2djiA1 HIS 312 HB2 -0.21 0.02 0.08 -0.04 3.26 3.11 2djiA1 HIS 312 HB3 -0.25 0.01 0.08 -0.04 3.20 2.99 2djiA1 HIS 312 HD2 0.02 -0.02 -0.23 -0.04 6.97 6.70 2djiA1 HIS 312 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.65 2djiA1 ALA 313 H -0.43 0.16 0.17 -0.55 8.40 7.75 2djiA1 ALA 313 HA 0.11 0.21 0.91 -0.75 4.34 4.82 2djiA1 ALA 313 HB3 0.02 0.01 -0.00 -0.04 1.41 1.39 2djiA1 ASP 314 H 0.04 0.50 0.34 -0.55 8.40 8.74 2djiA1 ASP 314 HA -0.01 0.09 0.56 -0.75 4.63 4.52 2djiA1 ASP 314 HB2 0.04 -0.01 0.10 -0.04 2.71 2.80 2djiA1 ASP 314 HB3 0.05 0.01 0.08 -0.04 2.70 2.80 2djiA1 VAL 315 H -0.00 0.34 0.11 -0.55 8.24 8.13 2djiA1 VAL 315 HA -0.01 0.16 0.75 -0.75 4.13 4.28 2djiA1 VAL 315 HB -0.02 -0.08 0.05 -0.04 2.12 2.03 2djiA1 VAL 315 HG13 -0.01 -0.02 -0.17 -0.04 0.97 0.72 2djiA1 VAL 315 HG23 -0.00 0.01 -0.35 -0.04 0.95 0.57 2djiA1 ALA 316 H -0.01 0.24 0.11 -0.55 8.40 8.20 2djiA1 ALA 316 HA 0.01 0.21 1.02 -0.75 4.34 4.82 2djiA1 ALA 316 HB3 -0.00 0.01 -0.01 -0.04 1.41 1.37 2djiA1 ILE 317 H -0.00 0.76 0.31 -0.55 8.25 8.77 2djiA1 ILE 317 HA -0.01 0.08 0.97 -0.75 4.18 4.47 2djiA1 ILE 317 HB -0.02 0.02 0.14 -0.04 1.89 1.99 2djiA1 ILE 317 HG12 -0.02 -0.07 -0.32 -0.04 1.49 1.04 2djiA1 ILE 317 HG13 -0.02 -0.04 -0.48 -0.04 1.21 0.63 2djiA1 ILE 317 HG23 -0.02 -0.02 -0.25 -0.04 0.93 0.59 2djiA1 ILE 317 HD13 -0.02 0.02 -0.22 -0.04 0.88 0.62 2djiA1 LEU 318 H -0.01 0.13 0.13 -0.55 8.37 8.07 2djiA1 LEU 318 HA -0.01 0.36 0.88 -0.75 4.35 4.83 2djiA1 LEU 318 HB2 -0.01 -0.01 0.03 -0.04 1.64 1.61 2djiA1 LEU 318 HB3 -0.02 -0.06 0.19 -0.04 1.64 1.71 2djiA1 LEU 318 HG -0.03 0.02 -0.20 -0.04 1.64 1.39 2djiA1 LEU 318 HD13 -0.01 0.09 -0.13 -0.04 0.93 0.83 2djiA1 LEU 318 HD23 -0.03 -0.00 -0.00 -0.04 0.89 0.81 2djiA1 GLY 319 H -0.02 0.51 0.13 -0.55 8.43 8.50 2djiA1 GLY 319 HA2 -0.03 0.03 0.26 -0.51 4.01 3.77 2djiA1 GLY 319 HA3 -0.03 0.17 0.51 -0.51 4.01 4.16 2djiA1 ASP 320 H -0.03 0.51 0.21 -0.55 8.40 8.55 2djiA1 ASP 320 HA -0.02 0.06 0.47 -0.75 4.63 4.38 2djiA1 ASP 320 HB2 -0.01 -0.01 0.21 -0.04 2.71 2.85 2djiA1 ASP 320 HB3 -0.05 -0.00 0.10 -0.04 2.70 2.71 2djiA1 ALA 321 H -0.04 0.25 0.19 -0.55 8.40 8.25 2djiA1 ALA 321 HA -0.06 0.05 0.31 -0.75 4.34 3.88 2djiA1 ALA 321 HB3 -0.03 0.08 -0.06 -0.04 1.41 1.35 2djiA1 ALA 322 H -0.30 0.13 -0.19 -0.55 8.40 7.49 2djiA1 ALA 322 HA -0.56 0.11 0.37 -0.75 4.34 3.50 2djiA1 ALA 322 HB3 -1.22 0.03 0.02 -0.04 1.41 0.20 2djiA1 LEU 323 H -0.16 0.09 -0.20 -0.55 8.37 7.56 2djiA1 LEU 323 HA -0.07 0.08 0.37 -0.75 4.35 3.98 2djiA1 LEU 323 HB2 -0.06 0.10 0.02 -0.04 1.64 1.66 2djiA1 LEU 323 HB3 -0.04 0.01 -0.02 -0.04 1.64 1.55 2djiA1 LEU 323 HG -0.06 -0.08 -0.04 -0.04 1.64 1.41 2djiA1 LEU 323 HD13 -0.02 0.05 -0.36 -0.04 0.93 0.56 2djiA1 LEU 323 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.77 2djiA1 ALA 324 H -0.08 0.52 -0.31 -0.55 8.40 7.98 2djiA1 ALA 324 HA -0.04 0.01 0.33 -0.75 4.34 3.88 2djiA1 ALA 324 HB3 -0.05 0.01 -0.08 -0.04 1.41 1.26 2djiA1 ILE 325 H -0.08 0.71 -0.13 -0.55 8.25 8.20 2djiA1 ILE 325 HA -0.03 0.00 0.36 -0.75 4.18 3.76 2djiA1 ILE 325 HB -0.07 0.11 0.13 -0.04 1.89 2.02 2djiA1 ILE 325 HG12 -0.05 0.15 0.06 -0.04 1.49 1.61 2djiA1 ILE 325 HG13 -0.02 -0.04 -0.05 -0.04 1.21 1.06 2djiA1 ILE 325 HG23 -0.01 -0.02 -0.25 -0.04 0.93 0.61 2djiA1 ILE 325 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 2djiA1 ASP 326 H -0.06 0.55 -0.25 -0.55 8.40 8.09 2djiA1 ASP 326 HA -0.02 0.02 0.38 -0.75 4.63 4.25 2djiA1 ASP 326 HB2 -0.05 0.08 0.16 -0.04 2.71 2.87 2djiA1 ASP 326 HB3 -0.02 -0.03 -0.04 -0.04 2.70 2.56 2djiA1 GLU 327 H -0.03 0.55 -0.15 -0.55 8.60 8.42 2djiA1 GLU 327 HA -0.02 0.03 0.43 -0.75 4.29 3.98 2djiA1 GLU 327 HB2 -0.03 0.06 0.12 -0.04 2.09 2.20 2djiA1 GLU 327 HB3 -0.02 -0.07 -0.03 -0.04 1.99 1.82 2djiA1 GLU 327 HG2 -0.03 0.19 0.06 -0.04 2.34 2.52 2djiA1 GLU 327 HG3 -0.02 -0.07 -0.05 -0.04 2.34 2.16 2djiA1 ILE 328 H -0.02 0.62 -0.13 -0.55 8.25 8.17 2djiA1 ILE 328 HA -0.02 -0.01 0.37 -0.75 4.18 3.76 2djiA1 ILE 328 HB -0.02 0.08 0.11 -0.04 1.89 2.02 2djiA1 ILE 328 HG12 -0.02 -0.04 -0.03 -0.04 1.49 1.36 2djiA1 ILE 328 HG13 -0.02 0.16 0.03 -0.04 1.21 1.34 2djiA1 ILE 328 HG23 -0.01 -0.01 -0.20 -0.04 0.93 0.67 2djiA1 ILE 328 HD13 -0.02 -0.03 -0.16 -0.04 0.88 0.63 2djiA1 LEU 329 H -0.02 0.68 -0.12 -0.55 8.37 8.37 2djiA1 LEU 329 HA -0.01 0.00 0.32 -0.75 4.35 3.90 2djiA1 LEU 329 HB2 -0.01 -0.00 0.09 -0.04 1.64 1.67 2djiA1 LEU 329 HB3 -0.01 0.08 0.13 -0.04 1.64 1.80 2djiA1 LEU 329 HG -0.01 0.03 -0.26 -0.04 1.64 1.36 2djiA1 LEU 329 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 2djiA1 LEU 329 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.78 2djiA1 ASN 330 H -0.01 0.38 -0.35 -0.55 8.53 8.00 2djiA1 ASN 330 HA -0.01 0.03 0.42 -0.75 4.76 4.45 2djiA1 ASN 330 HB2 -0.01 -0.03 0.09 -0.04 2.88 2.89 2djiA1 ASN 330 HB3 -0.01 0.07 0.12 -0.04 2.79 2.94 2djiA1 ASN 330 HD21 -0.01 -0.08 -0.08 -0.04 7.03 6.82 2djiA1 ASN 330 HD22 -0.01 0.02 -0.12 -0.04 7.74 7.59 2djiA1 LYS 331 H -0.01 0.33 -0.18 -0.55 8.42 8.01 2djiA1 LYS 331 HA -0.01 0.12 0.76 -0.75 4.32 4.43 2djiA1 LYS 331 HB2 -0.01 0.03 0.07 -0.04 1.87 1.91 2djiA1 LYS 331 HB3 -0.01 -0.09 -0.01 -0.04 1.79 1.64 2djiA1 LYS 331 HG2 -0.01 -0.03 -0.05 -0.04 1.46 1.33 2djiA1 LYS 331 HG3 -0.01 0.10 -0.02 -0.04 1.46 1.49 2djiA1 LYS 331 HD2 -0.01 -0.02 -0.13 -0.04 1.69 1.48 2djiA1 LYS 331 HD3 -0.01 -0.04 -0.06 -0.04 1.68 1.52 2djiA1 LYS 331 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.90 2djiA1 LYS 331 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.92 2djiA1 VAL 332 H -0.01 0.55 -0.02 -0.55 8.24 8.20 2djiA1 VAL 332 HA -0.01 -0.04 0.40 -0.75 4.13 3.72 2djiA1 VAL 332 HB -0.01 0.03 0.00 -0.04 2.12 2.10 2djiA1 VAL 332 HG13 -0.01 0.03 0.01 -0.04 0.97 0.96 2djiA1 VAL 332 HG23 -0.02 0.03 -0.17 -0.04 0.95 0.75 2djiA1 ASP 333 H -0.02 0.06 0.14 -0.55 8.40 8.03 2djiA1 ASP 333 HA -0.02 0.06 0.59 -0.75 4.63 4.51 2djiA1 ASP 333 HB2 -0.02 0.00 0.12 -0.04 2.71 2.78 2djiA1 ASP 333 HB3 -0.02 0.08 0.04 -0.04 2.70 2.76 2djiA1 ALA 334 H -0.03 0.02 0.16 -0.55 8.40 8.01 2djiA1 ALA 334 HA -0.05 0.20 0.45 -0.75 4.34 4.18 2djiA1 ALA 334 HB3 -0.04 -0.02 0.07 -0.04 1.41 1.38 2djiA1 VAL 335 H -0.09 0.88 0.36 -0.55 8.24 8.84 2djiA1 VAL 335 HA -0.05 0.04 0.90 -0.75 4.13 4.27 2djiA1 VAL 335 HB -0.12 0.02 -0.04 -0.04 2.12 1.94 2djiA1 VAL 335 HG13 -0.05 -0.04 -0.20 -0.04 0.97 0.64 2djiA1 VAL 335 HG23 -0.03 0.06 -0.08 -0.04 0.95 0.85 2djiA1 GLU 336 H -0.05 0.10 0.11 -0.55 8.60 8.21 2djiA1 GLU 336 HA -0.08 0.15 0.58 -0.75 4.29 4.18 2djiA1 GLU 336 HB2 -0.03 -0.05 0.16 -0.04 2.09 2.13 2djiA1 GLU 336 HB3 -0.03 -0.02 0.01 -0.04 1.99 1.91 2djiA1 GLU 336 HG2 -0.04 0.02 -0.02 -0.04 2.34 2.26 2djiA1 GLU 336 HG3 -0.03 0.03 -0.01 -0.04 2.34 2.29 2djiA1 GLU 337 H -0.03 0.14 0.12 -0.55 8.60 8.28 2djiA1 GLU 337 HA -0.02 0.20 0.89 -0.75 4.29 4.61 2djiA1 GLU 337 HB2 0.00 0.01 -0.11 -0.04 2.09 1.96 2djiA1 GLU 337 HB3 0.01 -0.02 0.04 -0.04 1.99 1.99 2djiA1 GLU 337 HG2 0.05 0.00 0.05 -0.04 2.34 2.40 2djiA1 GLU 337 HG3 0.03 -0.00 -0.02 -0.04 2.34 2.30 2djiA1 SER 338 H 0.09 0.20 0.09 -0.55 8.46 8.30 2djiA1 SER 338 HA 0.11 0.12 0.68 -0.75 4.49 4.66 2djiA1 SER 338 HB2 0.09 0.28 -0.06 -0.04 3.95 4.23 2djiA1 SER 338 HB3 0.15 0.01 0.03 -0.04 3.93 4.07 2djiA1 ALA 339 H 0.14 0.27 0.19 -0.55 8.40 8.45 2djiA1 ALA 339 HA 0.13 0.06 0.52 -0.75 4.34 4.30 2djiA1 ALA 339 HB3 0.12 0.05 0.15 -0.04 1.41 1.68 2djiA1 TRP 340 H 0.37 0.15 -0.05 -0.55 7.97 7.90 2djiA1 TRP 340 HA 0.11 0.03 0.42 -0.75 4.62 4.43 2djiA1 TRP 340 HB2 0.09 0.06 0.19 -0.04 3.23 3.52 2djiA1 TRP 340 HB3 0.12 0.04 0.19 -0.04 3.23 3.54 2djiA1 TRP 340 HD1 0.16 0.21 0.06 -0.04 7.22 7.61 2djiA1 TRP 340 HE1 0.10 0.53 -0.00 -0.04 10.20 10.79 2djiA1 TRP 340 HE3 0.13 -0.06 0.02 -0.04 7.59 7.64 2djiA1 TRP 340 HZ2 0.07 0.01 -0.18 -0.04 7.44 7.30 2djiA1 TRP 340 HZ3 0.30 -0.07 -0.08 -0.04 7.13 7.24 2djiA1 TRP 340 HH2 0.18 0.07 -0.18 -0.04 7.19 7.22 2djiA1 TRP 341 H 0.42 0.09 -0.25 -0.55 7.97 7.68 2djiA1 TRP 341 HA -0.29 0.07 0.41 -0.75 4.62 4.06 2djiA1 TRP 341 HB2 0.03 0.29 0.10 -0.04 3.23 3.61 2djiA1 TRP 341 HB3 0.02 0.03 0.16 -0.04 3.23 3.39 2djiA1 TRP 341 HD1 -0.04 -0.03 -0.14 -0.04 7.22 6.97 2djiA1 TRP 341 HE1 -0.08 -0.03 -0.07 -0.04 10.20 9.99 2djiA1 TRP 341 HE3 -0.05 0.18 -0.64 -0.04 7.59 7.04 2djiA1 TRP 341 HZ2 -0.12 -0.05 -0.08 -0.04 7.44 7.14 2djiA1 TRP 341 HZ3 -0.03 0.17 -0.54 -0.04 7.13 6.68 2djiA1 TRP 341 HH2 -0.07 -0.09 -0.23 -0.04 7.19 6.76 2djiA1 THR 342 H 0.23 0.57 -0.01 -0.55 8.28 8.53 2djiA1 THR 342 HA -0.05 0.01 0.38 -0.75 4.39 3.97 2djiA1 THR 342 HB 0.08 0.08 0.19 -0.04 4.32 4.63 2djiA1 THR 342 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.12 2djiA1 ALA 343 H 0.02 0.67 -0.16 -0.55 8.40 8.39 2djiA1 ALA 343 HA 0.01 0.01 0.37 -0.75 4.34 3.98 2djiA1 ALA 343 HB3 0.04 0.02 -0.05 -0.04 1.41 1.37 2djiA1 ASN 344 H -0.27 0.54 -0.21 -0.55 8.53 8.04 2djiA1 ASN 344 HA -0.29 -0.06 0.46 -0.75 4.76 4.11 2djiA1 ASN 344 HB2 -0.64 0.20 0.21 -0.04 2.88 2.60 2djiA1 ASN 344 HB3 -0.60 -0.05 -0.03 -0.04 2.79 2.06 2djiA1 ASN 344 HD21 -2.86 -0.07 -0.03 -0.04 7.03 4.03 2djiA1 ASN 344 HD22 -1.50 0.54 0.06 -0.04 7.74 6.79 2djiA1 LEU 345 H -0.51 0.66 -0.07 -0.55 8.37 7.90 2djiA1 LEU 345 HA -0.48 0.12 0.43 -0.75 4.35 3.66 2djiA1 LEU 345 HB2 -0.46 0.12 0.16 -0.04 1.64 1.42 2djiA1 LEU 345 HB3 -0.32 -0.06 -0.03 -0.04 1.64 1.19 2djiA1 LEU 345 HG -0.58 0.07 -0.04 -0.04 1.64 1.04 2djiA1 LEU 345 HD13 -1.71 0.02 -0.11 -0.04 0.93 -0.91 2djiA1 LEU 345 HD23 -0.30 -0.02 -0.07 -0.04 0.89 0.46 2djiA1 LYS 346 H -0.29 0.50 -0.24 -0.55 8.42 7.84 2djiA1 LYS 346 HA -0.29 0.02 0.50 -0.75 4.32 3.80 2djiA1 LYS 346 HB2 -0.46 0.14 0.15 -0.04 1.87 1.66 2djiA1 LYS 346 HB3 -0.70 -0.08 0.03 -0.04 1.79 1.00 2djiA1 LYS 346 HG2 -0.15 -0.06 0.02 -0.04 1.46 1.23 2djiA1 LYS 346 HG3 -0.16 0.17 0.07 -0.04 1.46 1.50 2djiA1 LYS 346 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.57 2djiA1 LYS 346 HD3 -0.01 0.04 -0.04 -0.04 1.68 1.63 2djiA1 LYS 346 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 2djiA1 LYS 346 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 2djiA1 ASN 347 H -0.33 0.52 -0.12 -0.55 8.53 8.04 2djiA1 ASN 347 HA -0.23 -0.01 0.43 -0.75 4.76 4.19 2djiA1 ASN 347 HB2 0.13 0.11 0.16 -0.04 2.88 3.24 2djiA1 ASN 347 HB3 -0.27 0.12 0.16 -0.04 2.79 2.76 2djiA1 ASN 347 HD21 -0.22 -0.08 -0.03 -0.04 7.03 6.66 2djiA1 ASN 347 HD22 -0.52 0.08 0.01 -0.04 7.74 7.26 2djiA1 ILE 348 H -0.24 0.66 -0.14 -0.55 8.25 7.98 2djiA1 ILE 348 HA 0.04 -0.06 0.46 -0.75 4.18 3.87 2djiA1 ILE 348 HB -0.20 0.16 0.18 -0.04 1.89 2.00 2djiA1 ILE 348 HG12 -0.15 -0.13 -0.04 -0.04 1.49 1.13 2djiA1 ILE 348 HG13 -0.29 0.17 0.05 -0.04 1.21 1.09 2djiA1 ILE 348 HG23 0.07 -0.00 -0.08 -0.04 0.93 0.87 2djiA1 ILE 348 HD13 -0.37 0.03 -0.32 -0.04 0.88 0.17 2djiA1 ALA 349 H -0.15 0.58 -0.09 -0.55 8.40 8.19 2djiA1 ALA 349 HA -0.04 0.01 0.40 -0.75 4.34 3.96 2djiA1 ALA 349 HB3 -0.11 0.03 0.13 -0.04 1.41 1.43 2djiA1 ASN 350 H -0.07 0.59 -0.22 -0.55 8.53 8.29 2djiA1 ASN 350 HA 0.06 0.00 0.44 -0.75 4.76 4.50 2djiA1 ASN 350 HB2 0.12 0.05 0.14 -0.04 2.88 3.15 2djiA1 ASN 350 HB3 0.14 0.18 0.21 -0.04 2.79 3.28 2djiA1 ASN 350 HD21 0.11 0.50 0.16 -0.04 7.03 7.75 2djiA1 ASN 350 HD22 0.12 -0.05 0.11 -0.04 7.74 7.88 2djiA1 TRP 351 H 0.24 0.50 -0.14 -0.55 7.97 8.03 2djiA1 TRP 351 HA 0.01 -0.04 0.51 -0.75 4.62 4.35 2djiA1 TRP 351 HB2 -0.00 -0.07 0.19 -0.04 3.23 3.30 2djiA1 TRP 351 HB3 -0.01 0.26 0.28 -0.04 3.23 3.71 2djiA1 TRP 351 HD1 -0.29 0.14 -0.06 -0.04 7.22 6.98 2djiA1 TRP 351 HE1 -1.64 0.10 0.01 -0.04 10.20 8.63 2djiA1 TRP 351 HE3 -0.05 0.04 0.08 -0.04 7.59 7.62 2djiA1 TRP 351 HZ2 -0.38 0.09 0.08 -0.04 7.44 7.20 2djiA1 TRP 351 HZ3 -0.07 0.03 0.01 -0.04 7.13 7.05 2djiA1 TRP 351 HH2 0.02 0.07 0.05 -0.04 7.19 7.29 2djiA1 ARG 352 H 0.09 0.64 -0.05 -0.55 8.46 8.59 2djiA1 ARG 352 HA -0.32 0.01 0.47 -0.75 4.34 3.75 2djiA1 ARG 352 HB2 -0.01 0.10 0.16 -0.04 1.90 2.11 2djiA1 ARG 352 HB3 -0.03 -0.06 0.03 -0.04 1.80 1.70 2djiA1 ARG 352 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.62 2djiA1 ARG 352 HG3 0.15 0.06 0.04 -0.04 1.67 1.87 2djiA1 ARG 352 HD2 0.03 -0.00 -0.10 -0.04 3.22 3.10 2djiA1 ARG 352 HD3 0.02 -0.06 -0.03 -0.04 3.22 3.11 2djiA1 GLU 353 H -0.04 0.51 -0.27 -0.55 8.60 8.26 2djiA1 GLU 353 HA -0.06 0.01 0.42 -0.75 4.29 3.90 2djiA1 GLU 353 HB2 0.00 0.21 0.18 -0.04 2.09 2.44 2djiA1 GLU 353 HB3 -0.02 -0.08 -0.01 -0.04 1.99 1.84 2djiA1 GLU 353 HG2 -0.02 0.26 0.06 -0.04 2.34 2.60 2djiA1 GLU 353 HG3 0.00 -0.05 0.01 -0.04 2.34 2.26 2djiA1 TYR 354 H -0.04 0.42 -0.18 -0.55 8.29 7.95 2djiA1 TYR 354 HA -0.20 -0.00 0.43 -0.75 4.56 4.03 2djiA1 TYR 354 HB2 -0.16 -0.03 0.10 -0.04 3.06 2.93 2djiA1 TYR 354 HB3 -0.45 0.20 0.25 -0.04 2.98 2.95 2djiA1 TYR 354 HD2 -0.69 0.01 0.05 -0.04 7.15 6.48 2djiA1 TYR 354 HE2 -0.24 0.11 -0.13 -0.04 6.85 6.54 2djiA1 ILE 355 H -0.60 0.59 -0.01 -0.55 8.25 7.69 2djiA1 ILE 355 HA -0.77 -0.04 0.40 -0.75 4.18 3.01 2djiA1 ILE 355 HB -0.56 0.10 0.15 -0.04 1.89 1.53 2djiA1 ILE 355 HG12 -1.69 0.12 0.11 -0.04 1.49 -0.01 2djiA1 ILE 355 HG13 -1.25 0.07 0.04 -0.04 1.21 0.04 2djiA1 ILE 355 HG23 -0.28 0.04 -0.08 -0.04 0.93 0.56 2djiA1 ILE 355 HD13 -0.86 -0.04 0.00 -0.04 0.88 -0.06 2djiA1 ASN 356 H -0.25 0.65 -0.20 -0.55 8.53 8.18 2djiA1 ASN 356 HA -0.11 0.00 0.39 -0.75 4.76 4.29 2djiA1 ASN 356 HB2 -0.06 0.07 0.12 -0.04 2.88 2.96 2djiA1 ASN 356 HB3 -0.10 0.11 0.15 -0.04 2.79 2.90 2djiA1 ASN 356 HD21 -0.03 -0.05 -0.09 -0.04 7.03 6.81 2djiA1 ASN 356 HD22 -0.06 0.04 -0.13 -0.04 7.74 7.56 2djiA1 MET 357 H -0.22 0.55 -0.22 -0.55 8.47 8.03 2djiA1 MET 357 HA -0.13 -0.00 0.37 -0.75 4.52 4.01 2djiA1 MET 357 HB2 -0.11 -0.10 0.08 -0.04 2.15 1.97 2djiA1 MET 357 HB3 -0.13 0.22 0.18 -0.04 2.03 2.25 2djiA1 MET 357 HG2 -0.14 -0.07 0.09 -0.04 2.63 2.47 2djiA1 MET 357 HG3 -0.39 0.21 0.14 -0.04 2.56 2.48 2djiA1 MET 357 HE3 -0.05 -0.01 0.02 -0.04 2.10 2.02 2djiA1 LEU 358 H -0.45 0.46 -0.19 -0.55 8.37 7.64 2djiA1 LEU 358 HA -0.34 -0.00 0.43 -0.75 4.35 3.68 2djiA1 LEU 358 HB2 -0.71 0.16 0.14 -0.04 1.64 1.19 2djiA1 LEU 358 HB3 -1.10 -0.19 -0.01 -0.04 1.64 0.30 2djiA1 LEU 358 HG -0.98 0.24 0.08 -0.04 1.64 0.93 2djiA1 LEU 358 HD13 -1.46 -0.02 -0.02 -0.04 0.93 -0.61 2djiA1 LEU 358 HD23 -0.51 -0.01 -0.00 -0.04 0.89 0.32 2djiA1 GLU 359 H -0.23 0.59 -0.13 -0.55 8.60 8.29 2djiA1 GLU 359 HA -0.10 -0.11 0.16 -0.75 4.29 3.49 2djiA1 GLU 359 HB2 -0.09 0.11 0.09 -0.04 2.09 2.16 2djiA1 GLU 359 HB3 -0.08 -0.09 0.02 -0.04 1.99 1.79 2djiA1 GLU 359 HG2 -0.08 -0.09 0.01 -0.04 2.34 2.13 2djiA1 GLU 359 HG3 -0.10 0.36 0.09 -0.04 2.34 2.65 2djiA1 THR 360 H -0.11 0.50 -0.28 -0.55 8.28 7.84 2djiA1 THR 360 HA -0.06 0.18 0.81 -0.75 4.39 4.57 2djiA1 THR 360 HB -0.04 -0.09 0.14 -0.04 4.32 4.29 2djiA1 THR 360 HG23 -0.04 -0.00 -0.05 -0.04 1.22 1.08 2djiA1 LYS 361 H -0.08 0.24 -0.41 -0.55 8.42 7.61 2djiA1 LYS 361 HA -0.06 0.01 0.43 -0.75 4.32 3.95 2djiA1 LYS 361 HB2 -0.06 -0.04 -0.01 -0.04 1.87 1.72 2djiA1 LYS 361 HB3 -0.05 -0.10 0.03 -0.04 1.79 1.63 2djiA1 LYS 361 HG2 -0.09 -0.01 0.08 -0.04 1.46 1.39 2djiA1 LYS 361 HG3 -0.12 0.26 0.13 -0.04 1.46 1.70 2djiA1 LYS 361 HD2 -0.06 -0.07 0.03 -0.04 1.69 1.54 2djiA1 LYS 361 HD3 -0.06 -0.05 0.03 -0.04 1.68 1.56 2djiA1 LYS 361 HE2 -0.10 0.01 0.02 -0.04 2.99 2.88 2djiA1 LYS 361 HE3 -0.16 0.03 0.05 -0.04 2.99 2.86 2djiA1 GLU 362 H -0.04 0.04 0.20 -0.55 8.60 8.25 2djiA1 GLU 362 HA -0.03 0.28 0.83 -0.75 4.29 4.63 2djiA1 GLU 362 HB2 -0.02 -0.06 0.13 -0.04 2.09 2.10 2djiA1 GLU 362 HB3 -0.02 -0.04 0.02 -0.04 1.99 1.91 2djiA1 GLU 362 HG2 -0.02 0.06 -0.03 -0.04 2.34 2.31 2djiA1 GLU 362 HG3 -0.03 0.10 -0.01 -0.04 2.34 2.37 2djiA1 GLU 363 H -0.03 0.19 0.16 -0.55 8.60 8.37 2djiA1 GLU 363 HA -0.02 0.02 0.77 -0.75 4.29 4.31 2djiA1 GLU 363 HB2 -0.02 0.02 -0.00 -0.04 2.09 2.05 2djiA1 GLU 363 HB3 -0.02 -0.07 0.10 -0.04 1.99 1.97 2djiA1 GLU 363 HG2 -0.01 0.09 -0.03 -0.04 2.34 2.34 2djiA1 GLU 363 HG3 -0.02 -0.05 -0.48 -0.04 2.34 1.75 2djiA1 GLY 364 H -0.02 0.06 0.21 -0.55 8.43 8.13 2djiA1 GLY 364 HA2 -0.02 0.05 0.35 -0.51 4.01 3.87 2djiA1 GLY 364 HA3 -0.03 0.31 0.94 -0.51 4.01 4.72 2djiA1 ASP 365 H -0.03 0.16 0.18 -0.55 8.40 8.17 2djiA1 ASP 365 HA -0.02 0.14 0.65 -0.75 4.63 4.64 2djiA1 ASP 365 HB2 -0.03 -0.02 0.17 -0.04 2.71 2.79 2djiA1 ASP 365 HB3 -0.03 0.10 0.07 -0.04 2.70 2.80 2djiA1 LEU 366 H -0.02 0.57 0.20 -0.55 8.37 8.57 2djiA1 LEU 366 HA -0.04 0.00 0.27 -0.75 4.35 3.83 2djiA1 LEU 366 HB2 -0.01 -0.17 -0.56 -0.04 1.64 0.85 2djiA1 LEU 366 HB3 -0.01 0.22 -0.10 -0.04 1.64 1.71 2djiA1 LEU 366 HG -0.01 0.03 -0.42 -0.04 1.64 1.20 2djiA1 LEU 366 HD13 -0.02 -0.01 -0.23 -0.04 0.93 0.63 2djiA1 LEU 366 HD23 0.02 -0.02 -0.35 -0.04 0.89 0.49 2djiA1 GLN 367 H -0.10 0.19 0.19 -0.55 8.47 8.21 2djiA1 GLN 367 HA -0.24 0.08 0.84 -0.75 4.36 4.29 2djiA1 GLN 367 HB2 -0.17 -0.01 0.06 -0.04 2.15 1.99 2djiA1 GLN 367 HB3 -0.69 -0.02 0.10 -0.04 2.02 1.37 2djiA1 GLN 367 HG2 -0.15 -0.05 -0.03 -0.04 2.40 2.13 2djiA1 GLN 367 HG3 -0.09 0.19 -0.14 -0.04 2.39 2.31 2djiA1 GLN 367 HE21 0.04 0.10 -0.01 -0.04 6.97 7.06 2djiA1 GLN 367 HE22 -0.04 -0.08 0.00 -0.04 7.69 7.53 2djiA1 PHE 368 H -0.76 0.24 0.10 -0.55 8.34 7.37 2djiA1 PHE 368 HA -0.23 0.07 0.36 -0.75 4.62 4.06 2djiA1 PHE 368 HB2 -0.91 0.08 0.04 -0.04 3.15 2.31 2djiA1 PHE 368 HB3 -0.96 -0.03 0.07 -0.04 3.06 2.11 2djiA1 PHE 368 HD2 -0.30 0.02 -0.17 -0.04 7.28 6.79 2djiA1 PHE 368 HE2 -0.08 0.21 -0.08 -0.04 7.38 7.38 2djiA1 PHE 368 HZ -0.08 0.02 -0.18 -0.04 7.32 7.04 2djiA1 TYR 369 H -1.08 0.06 -0.35 -0.55 8.29 6.36 2djiA1 TYR 369 HA -0.39 0.10 0.26 -0.75 4.56 3.78 2djiA1 TYR 369 HB2 -0.29 0.08 -0.13 -0.04 3.06 2.69 2djiA1 TYR 369 HB3 -0.30 0.10 -0.25 -0.04 2.98 2.49 2djiA1 TYR 369 HD2 -0.22 0.04 -0.05 -0.04 7.15 6.87 2djiA1 TYR 369 HE2 -0.04 0.02 -0.05 -0.04 6.85 6.74 2djiA1 GLN 370 H -0.07 0.13 -0.22 -0.55 8.47 7.75 2djiA1 GLN 370 HA -0.05 0.31 0.60 -0.75 4.36 4.47 2djiA1 GLN 370 HB2 -0.05 -0.10 0.03 -0.04 2.15 1.99 2djiA1 GLN 370 HB3 -0.04 0.05 0.08 -0.04 2.02 2.07 2djiA1 GLN 370 HG2 -0.04 0.04 -0.05 -0.04 2.40 2.30 2djiA1 GLN 370 HG3 -0.05 0.27 0.01 -0.04 2.39 2.58 2djiA1 GLN 370 HE21 0.04 -0.11 0.02 -0.04 6.97 6.87 2djiA1 GLN 370 HE22 -0.04 0.65 0.09 -0.04 7.69 8.34 2djiA1 VAL 371 H -0.05 0.22 -0.35 -0.55 8.24 7.51 2djiA1 VAL 371 HA -0.04 0.06 0.45 -0.75 4.13 3.84 2djiA1 VAL 371 HB 0.05 0.13 0.09 -0.04 2.12 2.35 2djiA1 VAL 371 HG13 -0.14 -0.01 -0.15 -0.04 0.97 0.63 2djiA1 VAL 371 HG23 0.11 0.02 -0.11 -0.04 0.95 0.92 2djiA1 TYR 372 H -0.06 0.48 -0.14 -0.55 8.29 8.02 2djiA1 TYR 372 HA -0.08 0.01 0.37 -0.75 4.56 4.11 2djiA1 TYR 372 HB2 -0.25 0.17 0.08 -0.04 3.06 3.02 2djiA1 TYR 372 HB3 -0.10 0.02 -0.10 -0.04 2.98 2.76 2djiA1 TYR 372 HD2 -0.08 0.02 -0.10 -0.04 7.15 6.95 2djiA1 TYR 372 HE2 -0.02 -0.00 -0.06 -0.04 6.85 6.72 2djiA1 ASN 373 H -0.03 0.28 -0.32 -0.55 8.53 7.91 2djiA1 ASN 373 HA -0.13 0.07 0.38 -0.75 4.76 4.32 2djiA1 ASN 373 HB2 -0.07 0.03 0.18 -0.04 2.88 2.98 2djiA1 ASN 373 HB3 -0.05 0.07 0.20 -0.04 2.79 2.97 2djiA1 ASN 373 HD21 -0.06 -0.02 -0.09 -0.04 7.03 6.82 2djiA1 ASN 373 HD22 -0.10 -0.02 -0.03 -0.04 7.74 7.55 2djiA1 ALA 374 H -0.03 0.42 -0.29 -0.55 8.40 7.95 2djiA1 ALA 374 HA 0.08 0.04 0.34 -0.75 4.34 4.04 2djiA1 ALA 374 HB3 0.02 0.01 0.00 -0.04 1.41 1.40 2djiA1 ILE 375 H -0.07 0.36 -0.32 -0.55 8.25 7.68 2djiA1 ILE 375 HA -0.15 0.01 0.37 -0.75 4.18 3.66 2djiA1 ILE 375 HB -0.18 0.12 0.11 -0.04 1.89 1.90 2djiA1 ILE 375 HG12 -0.31 -0.04 -0.05 -0.04 1.49 1.05 2djiA1 ILE 375 HG13 -0.13 0.25 0.01 -0.04 1.21 1.31 2djiA1 ILE 375 HG23 -0.93 -0.01 -0.15 -0.04 0.93 -0.19 2djiA1 ILE 375 HD13 -0.15 -0.04 -0.10 -0.04 0.88 0.55 2djiA1 ASN 376 H -0.18 0.56 -0.15 -0.55 8.53 8.22 2djiA1 ASN 376 HA -0.21 -0.01 0.36 -0.75 4.76 4.14 2djiA1 ASN 376 HB2 -0.32 0.17 0.15 -0.04 2.88 2.84 2djiA1 ASN 376 HB3 -0.41 -0.02 0.01 -0.04 2.79 2.32 2djiA1 ASN 376 HD21 -0.73 0.41 -0.07 -0.04 7.03 6.59 2djiA1 ASN 376 HD22 -0.67 -0.05 -0.04 -0.04 7.74 6.94 2djiA1 ASN 377 H -0.08 0.32 -0.38 -0.55 8.53 7.85 2djiA1 ASN 377 HA -0.12 0.10 0.53 -0.75 4.76 4.52 2djiA1 ASN 377 HB2 -0.08 0.02 0.06 -0.04 2.88 2.84 2djiA1 ASN 377 HB3 -0.28 -0.07 0.07 -0.04 2.79 2.46 2djiA1 ASN 377 HD21 -0.05 -0.04 -0.08 -0.04 7.03 6.82 2djiA1 ASN 377 HD22 -0.03 -0.09 -0.12 -0.04 7.74 7.47 2djiA1 HIS 378 H 0.07 0.30 -0.32 -0.55 8.41 7.91 2djiA1 HIS 378 HA 0.06 0.19 0.95 -0.75 4.63 5.08 2djiA1 HIS 378 HB2 0.16 0.03 -0.02 -0.04 3.26 3.40 2djiA1 HIS 378 HB3 0.13 -0.07 0.01 -0.04 3.20 3.23 2djiA1 HIS 378 HD2 0.01 0.23 -0.03 -0.04 6.97 7.13 2djiA1 HIS 378 HE1 0.00 -0.06 -0.03 -0.04 7.75 7.61 2djiA1 ALA 379 H 0.09 0.43 0.05 -0.55 8.40 8.43 2djiA1 ALA 379 HA 0.50 -0.02 0.51 -0.75 4.34 4.57 2djiA1 ALA 379 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.37 2djiA1 ASP 380 H 0.26 0.04 0.16 -0.55 8.40 8.32 2djiA1 ASP 380 HA 0.10 0.12 0.48 -0.75 4.63 4.57 2djiA1 ASP 380 HB2 0.10 -0.03 0.10 -0.04 2.71 2.84 2djiA1 ASP 380 HB3 0.07 -0.08 0.08 -0.04 2.70 2.73 2djiA1 GLU 381 H 0.07 0.14 0.15 -0.55 8.60 8.41 2djiA1 GLU 381 HA 0.10 0.17 0.36 -0.75 4.29 4.17 2djiA1 GLU 381 HB2 0.09 -0.00 0.10 -0.04 2.09 2.23 2djiA1 GLU 381 HB3 0.08 0.03 0.12 -0.04 1.99 2.17 2djiA1 GLU 381 HG2 0.06 -0.05 0.07 -0.04 2.34 2.37 2djiA1 GLU 381 HG3 0.06 0.07 -0.25 -0.04 2.34 2.18 2djiA1 ASP 382 H 0.06 -0.02 -0.36 -0.55 8.40 7.53 2djiA1 ASP 382 HA 0.06 0.29 0.68 -0.75 4.63 4.91 2djiA1 ASP 382 HB2 -0.01 0.18 0.17 -0.04 2.71 3.01 2djiA1 ASP 382 HB3 0.03 -0.10 -0.04 -0.04 2.70 2.55 2djiA1 ALA 383 H 0.08 0.30 -0.39 -0.55 8.40 7.84 2djiA1 ALA 383 HA 0.01 0.09 0.42 -0.75 4.34 4.11 2djiA1 ALA 383 HB3 0.04 -0.04 0.01 -0.04 1.41 1.37 2djiA1 ILE 384 H -0.09 0.64 0.40 -0.55 8.25 8.65 2djiA1 ILE 384 HA -0.01 0.13 0.99 -0.75 4.18 4.54 2djiA1 ILE 384 HB -0.19 -0.02 0.15 -0.04 1.89 1.79 2djiA1 ILE 384 HG12 -0.16 0.02 -0.01 -0.04 1.49 1.31 2djiA1 ILE 384 HG13 -0.17 0.07 -0.06 -0.04 1.21 1.01 2djiA1 ILE 384 HG23 -0.47 -0.03 -0.17 -0.04 0.93 0.21 2djiA1 ILE 384 HD13 -0.34 0.01 -0.07 -0.04 0.88 0.44 2djiA1 TYR 385 H 0.27 0.86 0.38 -0.55 8.29 9.26 2djiA1 TYR 385 HA 0.15 0.18 1.12 -0.75 4.56 5.26 2djiA1 TYR 385 HB2 0.15 -0.00 0.22 -0.04 3.06 3.39 2djiA1 TYR 385 HB3 -0.01 -0.10 -0.04 -0.04 2.98 2.79 2djiA1 TYR 385 HD2 0.07 0.02 -0.11 -0.04 7.15 7.09 2djiA1 TYR 385 HE2 -0.47 0.02 -0.17 -0.04 6.85 6.19 2djiA1 SER 386 H 0.14 0.93 0.37 -0.55 8.46 9.35 2djiA1 SER 386 HA 0.19 0.21 0.84 -0.75 4.49 4.97 2djiA1 SER 386 HB2 0.14 0.08 -0.15 -0.04 3.95 3.98 2djiA1 SER 386 HB3 0.08 -0.07 0.22 -0.04 3.93 4.13 2djiA1 ILE 387 H -0.31 0.80 0.30 -0.55 8.25 8.49 2djiA1 ILE 387 HA -0.08 0.08 1.03 -0.75 4.18 4.46 2djiA1 ILE 387 HB -0.93 0.01 -0.01 -0.04 1.89 0.92 2djiA1 ILE 387 HG12 -0.85 0.09 -0.27 -0.04 1.49 0.42 2djiA1 ILE 387 HG13 -1.58 0.03 -0.12 -0.04 1.21 -0.51 2djiA1 ILE 387 HG23 -0.02 0.06 -0.16 -0.04 0.93 0.77 2djiA1 ILE 387 HD13 0.02 0.01 -0.18 -0.04 0.88 0.68 2djiA1 ASP 388 H -0.00 0.55 0.35 -0.55 8.40 8.75 2djiA1 ASP 388 HA -0.02 0.12 0.71 -0.75 4.63 4.68 2djiA1 ASP 388 HB2 0.03 0.21 0.27 -0.04 2.71 3.18 2djiA1 ASP 388 HB3 0.03 -0.21 0.21 -0.04 2.70 2.69 2djiA1 VAL 389 H -0.01 -0.01 0.18 -0.55 8.24 7.85 2djiA1 VAL 389 HA -0.02 0.34 0.65 -0.75 4.13 4.34 2djiA1 VAL 389 HB -0.07 0.12 0.12 -0.04 2.12 2.25 2djiA1 VAL 389 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 2djiA1 VAL 389 HG23 -0.04 -0.01 -0.15 -0.04 0.95 0.70 2djiA1 GLY 390 H 0.01 -0.08 -0.16 -0.55 8.43 7.64 2djiA1 GLY 390 HA2 -0.06 0.19 0.49 -0.51 4.01 4.12 2djiA1 GLY 390 HA3 0.04 -0.14 0.37 -0.51 4.01 3.77 2djiA1 ASN 391 H 0.09 0.02 0.23 -0.55 8.53 8.32 2djiA1 ASN 391 HA -0.01 0.25 0.49 -0.75 4.76 4.74 2djiA1 ASN 391 HB2 0.56 -0.05 0.29 -0.04 2.88 3.64 2djiA1 ASN 391 HB3 0.14 -0.14 0.20 -0.04 2.79 2.95 2djiA1 ASN 391 HD21 0.14 0.19 -0.03 -0.04 7.03 7.30 2djiA1 ASN 391 HD22 0.17 -0.09 -0.08 -0.04 7.74 7.70 2djiA1 SER 392 H -0.06 -0.03 -0.00 -0.55 8.46 7.82 2djiA1 SER 392 HA -0.70 0.21 0.36 -0.75 4.49 3.60 2djiA1 SER 392 HB2 -0.97 0.08 0.04 -0.04 3.95 3.06 2djiA1 SER 392 HB3 -0.37 0.05 0.08 -0.04 3.93 3.65 2djiA1 THR 393 H 0.02 -0.06 -0.65 -0.55 8.28 7.05 2djiA1 THR 393 HA 0.33 0.22 0.67 -0.75 4.39 4.85 2djiA1 THR 393 HB 0.12 0.15 -0.03 -0.04 4.32 4.53 2djiA1 THR 393 HG23 0.22 -0.06 -0.28 -0.04 1.22 1.06 2djiA1 GLN 394 H 0.03 0.47 -0.05 -0.55 8.47 8.38 2djiA1 GLN 394 HA 0.28 0.12 0.43 -0.75 4.36 4.44 2djiA1 GLN 394 HB2 -0.00 0.03 0.11 -0.04 2.15 2.25 2djiA1 GLN 394 HB3 0.12 -0.01 0.03 -0.04 2.02 2.11 2djiA1 GLN 394 HG2 0.01 -0.01 -0.03 -0.04 2.40 2.32 2djiA1 GLN 394 HG3 -0.03 0.01 -0.01 -0.04 2.39 2.32 2djiA1 GLN 394 HE21 0.13 -0.04 -0.17 -0.04 6.97 6.86 2djiA1 GLN 394 HE22 0.05 0.23 -0.13 -0.04 7.69 7.80 2djiA1 THR 395 H -0.00 0.27 -0.43 -0.55 8.28 7.57 2djiA1 THR 395 HA 0.02 0.11 0.34 -0.75 4.39 4.11 2djiA1 THR 395 HB -0.07 0.13 0.08 -0.04 4.32 4.42 2djiA1 THR 395 HG23 -0.24 0.02 -0.21 -0.04 1.22 0.75 2djiA1 SER 396 H 0.05 0.40 -0.90 -0.55 8.46 7.47 2djiA1 SER 396 HA -0.93 -0.00 0.32 -0.75 4.49 3.13 2djiA1 SER 396 HB2 -0.03 -0.06 0.04 -0.04 3.95 3.86 2djiA1 SER 396 HB3 0.19 0.02 0.10 -0.04 3.93 4.21 2djiA1 ILE 397 H -0.12 0.39 -0.40 -0.55 8.25 7.57 2djiA1 ILE 397 HA -0.49 0.10 0.39 -0.75 4.18 3.42 2djiA1 ILE 397 HB -2.02 -0.02 0.01 -0.04 1.89 -0.18 2djiA1 ILE 397 HG12 -0.22 -0.02 -0.08 -0.04 1.49 1.13 2djiA1 ILE 397 HG13 -0.14 0.18 0.02 -0.04 1.21 1.23 2djiA1 ILE 397 HG23 -0.86 0.01 -0.01 -0.04 0.93 0.03 2djiA1 ILE 397 HD13 0.04 -0.00 -0.46 -0.04 0.88 0.42 2djiA1 ARG 398 H -0.25 0.49 -0.46 -0.55 8.46 7.68 2djiA1 ARG 398 HA -0.31 0.12 0.59 -0.75 4.34 3.99 2djiA1 ARG 398 HB2 -0.61 0.08 0.04 -0.04 1.90 1.37 2djiA1 ARG 398 HB3 -0.51 -0.04 0.06 -0.04 1.80 1.26 2djiA1 ARG 398 HG2 0.11 0.01 -0.09 -0.04 1.67 1.66 2djiA1 ARG 398 HG3 0.04 -0.08 -0.05 -0.04 1.67 1.54 2djiA1 ARG 398 HD2 0.13 -0.08 0.04 -0.04 3.22 3.27 2djiA1 ARG 398 HD3 0.33 -0.06 0.05 -0.04 3.22 3.50 2djiA1 HIS 399 H -0.33 0.22 -0.26 -0.55 8.41 7.49 2djiA1 HIS 399 HA -0.18 0.27 0.99 -0.75 4.63 4.95 2djiA1 HIS 399 HB2 -0.56 -0.04 0.03 -0.04 3.26 2.65 2djiA1 HIS 399 HB3 -0.16 -0.02 -0.11 -0.04 3.20 2.87 2djiA1 HIS 399 HD2 -0.31 0.03 -0.18 -0.04 6.97 6.46 2djiA1 HIS 399 HE1 -0.09 -0.00 -0.05 -0.04 7.75 7.56 2djiA1 LEU 400 H -0.24 0.50 0.17 -0.55 8.37 8.25 2djiA1 LEU 400 HA -0.31 0.00 0.39 -0.75 4.35 3.68 2djiA1 LEU 400 HB2 -0.22 0.01 0.02 -0.04 1.64 1.41 2djiA1 LEU 400 HB3 -0.38 0.02 -0.13 -0.04 1.64 1.12 2djiA1 LEU 400 HG -0.27 0.00 0.08 -0.04 1.64 1.42 2djiA1 LEU 400 HD13 -0.36 -0.01 -0.11 -0.04 0.93 0.41 2djiA1 LEU 400 HD23 -0.29 0.01 -0.07 -0.04 0.89 0.50 2djiA1 HIS 401 H -0.41 0.13 0.09 -0.55 8.41 7.68 2djiA1 HIS 401 HA -0.57 0.13 0.59 -0.75 4.63 4.03 2djiA1 HIS 401 HB2 -0.71 0.01 0.21 -0.04 3.26 2.73 2djiA1 HIS 401 HB3 -2.24 -0.03 0.11 -0.04 3.20 0.99 2djiA1 HIS 401 HD2 -0.53 0.10 -0.34 -0.04 6.97 6.15 2djiA1 HIS 401 HE1 -0.35 -0.04 -0.03 -0.04 7.75 7.28 2djiA1 MET 402 H 0.16 0.35 -0.13 -0.55 8.47 8.29 2djiA1 MET 402 HA 0.17 0.18 0.66 -0.75 4.52 4.77 2djiA1 MET 402 HB2 0.18 0.03 -0.15 -0.04 2.15 2.16 2djiA1 MET 402 HB3 0.19 0.06 0.00 -0.04 2.03 2.24 2djiA1 MET 402 HG2 -0.00 0.03 -0.26 -0.04 2.63 2.36 2djiA1 MET 402 HG3 -0.04 0.02 -0.30 -0.04 2.56 2.19 2djiA1 MET 402 HE3 -0.22 -0.00 -0.19 -0.04 2.10 1.65 2djiA1 THR 403 H 0.20 0.27 0.27 -0.55 8.28 8.47 2djiA1 THR 403 HA 0.18 0.25 0.60 -0.75 4.39 4.67 2djiA1 THR 403 HB 0.12 0.00 0.15 -0.04 4.32 4.55 2djiA1 THR 403 HG23 0.29 -0.01 -0.16 -0.04 1.22 1.30 2djiA1 PRO 404 HA 0.03 0.17 0.44 -0.51 4.44 4.57 2djiA1 PRO 404 HB2 -0.00 -0.02 0.03 -0.04 2.28 2.24 2djiA1 PRO 404 HB3 -0.04 -0.05 0.13 -0.04 2.02 2.02 2djiA1 PRO 404 HG2 -0.06 -0.08 0.04 -0.04 2.03 1.90 2djiA1 PRO 404 HG3 -0.08 0.12 0.04 -0.04 2.03 2.06 2djiA1 PRO 404 HD2 0.04 0.01 0.13 -0.04 3.68 3.82 2djiA1 PRO 404 HD3 0.04 0.12 -0.13 -0.04 3.65 3.64 2djiA1 LYS 405 H 0.08 -0.05 -0.55 -0.55 8.42 7.35 2djiA1 LYS 405 HA 0.04 0.07 0.50 -0.75 4.32 4.17 2djiA1 LYS 405 HB2 0.09 0.11 0.04 -0.04 1.87 2.07 2djiA1 LYS 405 HB3 0.05 -0.03 0.03 -0.04 1.79 1.80 2djiA1 LYS 405 HG2 0.04 0.01 -0.01 -0.04 1.46 1.45 2djiA1 LYS 405 HG3 0.06 -0.10 -0.01 -0.04 1.46 1.37 2djiA1 LYS 405 HD2 0.08 0.03 -0.03 -0.04 1.69 1.73 2djiA1 LYS 405 HD3 0.06 -0.02 -0.07 -0.04 1.68 1.60 2djiA1 LYS 405 HE2 0.04 0.00 -0.02 -0.04 2.99 2.97 2djiA1 LYS 405 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.96 2djiA1 ASN 406 H 0.13 0.39 -0.15 -0.55 8.53 8.35 2djiA1 ASN 406 HA 0.13 0.33 0.63 -0.75 4.76 5.10 2djiA1 ASN 406 HB2 0.24 -0.05 0.02 -0.04 2.88 3.04 2djiA1 ASN 406 HB3 0.39 -0.02 0.01 -0.04 2.79 3.12 2djiA1 ASN 406 HD21 0.21 -0.02 -0.20 -0.04 7.03 6.98 2djiA1 ASN 406 HD22 0.20 0.49 -0.16 -0.04 7.74 8.22 2djiA1 MET 407 H 0.24 0.39 0.27 -0.55 8.47 8.82 2djiA1 MET 407 HA 0.26 0.11 0.70 -0.75 4.52 4.84 2djiA1 MET 407 HB2 0.20 -0.00 0.09 -0.04 2.15 2.39 2djiA1 MET 407 HB3 0.47 -0.03 -0.03 -0.04 2.03 2.40 2djiA1 MET 407 HG2 0.17 -0.02 0.06 -0.04 2.63 2.80 2djiA1 MET 407 HG3 0.09 0.09 -0.26 -0.04 2.56 2.44 2djiA1 MET 407 HE3 -0.09 -0.01 -0.01 -0.04 2.10 1.94 2djiA1 TRP 408 H 0.45 0.28 0.11 -0.55 7.97 8.26 2djiA1 TRP 408 HA 0.32 0.24 0.92 -0.75 4.62 5.35 2djiA1 TRP 408 HB2 0.17 0.01 -0.12 -0.04 3.23 3.24 2djiA1 TRP 408 HB3 0.16 -0.05 0.11 -0.04 3.23 3.41 2djiA1 TRP 408 HD1 -0.10 0.02 -0.10 -0.04 7.22 6.99 2djiA1 TRP 408 HE1 -0.06 -0.07 -0.14 -0.04 10.20 9.89 2djiA1 TRP 408 HE3 0.11 0.04 -0.30 -0.04 7.59 7.40 2djiA1 TRP 408 HZ2 0.02 -0.03 -0.02 -0.04 7.44 7.37 2djiA1 TRP 408 HZ3 0.10 -0.11 -0.07 -0.04 7.13 7.01 2djiA1 TRP 408 HH2 0.08 -0.08 -0.06 -0.04 7.19 7.09 2djiA1 ARG 409 H -0.02 0.61 0.35 -0.55 8.46 8.85 2djiA1 ARG 409 HA 0.08 0.15 0.92 -0.75 4.34 4.74 2djiA1 ARG 409 HB2 -0.72 -0.02 0.01 -0.04 1.90 1.13 2djiA1 ARG 409 HB3 -0.39 0.01 0.07 -0.04 1.80 1.45 2djiA1 ARG 409 HG2 -0.05 -0.13 -0.53 -0.04 1.67 0.91 2djiA1 ARG 409 HG3 -1.09 0.07 -0.27 -0.04 1.67 0.34 2djiA1 ARG 409 HD2 -0.15 -0.07 0.06 -0.04 3.22 3.02 2djiA1 ARG 409 HD3 0.07 0.07 0.15 -0.04 3.22 3.46 2djiA1 THR 410 H -0.06 0.24 0.17 -0.55 8.28 8.07 2djiA1 THR 410 HA -0.17 0.17 0.63 -0.75 4.39 4.27 2djiA1 THR 410 HB -0.61 0.04 -0.23 -0.04 4.32 3.48 2djiA1 THR 410 HG23 0.20 -0.01 -0.26 -0.04 1.22 1.11 2djiA1 SER 411 H -0.01 0.22 -0.03 -0.55 8.46 8.09 2djiA1 SER 411 HA 0.05 0.24 0.75 -0.75 4.49 4.77 2djiA1 SER 411 HB2 0.04 0.10 0.08 -0.04 3.95 4.13 2djiA1 SER 411 HB3 0.03 0.02 0.21 -0.04 3.93 4.14 2djiA1 PRO 412 HA 0.15 0.14 0.56 -0.51 4.44 4.79 2djiA1 PRO 412 HB2 0.18 0.02 -0.04 -0.04 2.28 2.40 2djiA1 PRO 412 HB3 0.25 0.04 -0.02 -0.04 2.02 2.24 2djiA1 PRO 412 HG2 0.11 0.04 0.02 -0.04 2.03 2.16 2djiA1 PRO 412 HG3 0.13 0.13 0.02 -0.04 2.03 2.27 2djiA1 PRO 412 HD2 0.08 0.12 0.14 -0.04 3.68 3.98 2djiA1 PRO 412 HD3 0.08 0.25 -0.34 -0.04 3.65 3.60 2djiA1 LEU 413 H 0.11 -0.01 -0.07 -0.55 8.37 7.87 2djiA1 LEU 413 HA 0.06 0.25 0.95 -0.75 4.35 4.85 2djiA1 LEU 413 HB2 0.07 0.01 -0.07 -0.04 1.64 1.60 2djiA1 LEU 413 HB3 0.10 -0.03 0.03 -0.04 1.64 1.70 2djiA1 LEU 413 HG 0.07 -0.00 -0.14 -0.04 1.64 1.52 2djiA1 LEU 413 HD13 -0.04 -0.00 0.05 -0.04 0.93 0.90 2djiA1 LEU 413 HD23 0.04 0.03 -0.01 -0.04 0.89 0.91 2djiA1 PHE 414 H 0.23 0.04 0.07 -0.55 8.34 8.14 2djiA1 PHE 414 HA 0.05 0.17 0.48 -0.75 4.62 4.57 2djiA1 PHE 414 HB2 0.08 0.12 0.02 -0.04 3.15 3.33 2djiA1 PHE 414 HB3 0.05 -0.13 0.04 -0.04 3.06 2.98 2djiA1 PHE 414 HD2 0.08 0.00 -0.04 -0.04 7.28 7.28 2djiA1 PHE 414 HE2 -0.02 -0.02 0.00 -0.04 7.38 7.30 2djiA1 PHE 414 HZ -0.19 -0.02 -0.05 -0.04 7.32 7.02 2djiA1 ALA 415 H 0.13 -0.12 -0.32 -0.55 8.40 7.54 2djiA1 ALA 415 HA 0.02 0.34 0.29 -0.75 4.34 4.25 2djiA1 ALA 415 HB3 -0.03 0.05 -0.13 -0.04 1.41 1.26 2djiA1 THR 416 H 0.09 0.02 -0.08 -0.55 8.28 7.76 2djiA1 THR 416 HA -0.16 0.14 0.52 -0.75 4.39 4.13 2djiA1 THR 416 HB 0.29 0.06 0.01 -0.04 4.32 4.64 2djiA1 THR 416 HG23 0.12 -0.03 -0.08 -0.04 1.22 1.19 2djiA1 MET 417 H -0.07 0.18 0.19 -0.55 8.47 8.23 2djiA1 MET 417 HA -0.02 -0.12 0.59 -0.75 4.52 4.21 2djiA1 MET 417 HB2 -0.06 0.10 0.11 -0.04 2.15 2.27 2djiA1 MET 417 HB3 -0.03 -0.11 0.06 -0.04 2.03 1.91 2djiA1 MET 417 HG2 -0.03 -0.16 0.02 -0.04 2.63 2.42 2djiA1 MET 417 HG3 -0.07 0.20 0.07 -0.04 2.56 2.73 2djiA1 MET 417 HE3 -0.03 -0.03 -0.16 -0.04 2.10 1.83 2djiA1 GLY 418 H 0.00 -0.08 0.23 -0.55 8.43 8.03 2djiA1 GLY 418 HA2 -0.00 0.00 0.28 -0.51 4.01 3.77 2djiA1 GLY 418 HA3 -0.04 0.26 0.55 -0.51 4.01 4.26 2djiA1 ILE 419 H -0.00 0.07 -0.06 -0.55 8.25 7.71 2djiA1 ILE 419 HA -0.00 0.17 0.37 -0.75 4.18 3.97 2djiA1 ILE 419 HB 0.01 0.13 -0.01 -0.04 1.89 1.98 2djiA1 ILE 419 HG12 -0.01 0.05 -0.29 -0.04 1.49 1.20 2djiA1 ILE 419 HG13 -0.01 0.01 -0.12 -0.04 1.21 1.05 2djiA1 ILE 419 HG23 -0.02 -0.07 -0.09 -0.04 0.93 0.71 2djiA1 ILE 419 HD13 0.00 0.01 -0.05 -0.04 0.88 0.81 2djiA1 ALA 420 H 0.02 -0.14 -0.28 -0.55 8.40 7.45 2djiA1 ALA 420 HA 0.03 0.18 0.09 -0.75 4.34 3.89 2djiA1 ALA 420 HB3 0.04 -0.02 -0.15 -0.04 1.41 1.24 2djiA1 ILE 421 H 0.05 0.03 -0.23 -0.55 8.25 7.55 2djiA1 ILE 421 HA 0.05 0.10 0.31 -0.75 4.18 3.89 2djiA1 ILE 421 HB 0.02 0.03 -0.02 -0.04 1.89 1.88 2djiA1 ILE 421 HG12 0.12 0.08 -0.11 -0.04 1.49 1.55 2djiA1 ILE 421 HG13 0.14 -0.15 -0.12 -0.04 1.21 1.04 2djiA1 ILE 421 HG23 0.03 0.02 -0.27 -0.04 0.93 0.67 2djiA1 ILE 421 HD13 0.10 -0.01 -0.23 -0.04 0.88 0.69 2djiA1 PRO 422 HA -0.00 0.08 0.40 -0.51 4.44 4.41 2djiA1 PRO 422 HB2 -0.05 0.01 -0.34 -0.04 2.28 1.87 2djiA1 PRO 422 HB3 -0.04 0.05 0.13 -0.04 2.02 2.11 2djiA1 PRO 422 HG2 -0.00 0.25 -0.04 -0.04 2.03 2.20 2djiA1 PRO 422 HG3 -0.02 0.03 0.02 -0.04 2.03 2.01 2djiA1 PRO 422 HD2 0.01 -0.16 -0.34 -0.04 3.68 3.15 2djiA1 PRO 422 HD3 -0.01 0.05 0.01 -0.04 3.65 3.66 2djiA1 GLY 423 H 0.05 0.40 -0.44 -0.55 8.43 7.89 2djiA1 GLY 423 HA2 0.18 0.02 0.33 -0.51 4.01 4.04 2djiA1 GLY 423 HA3 0.19 0.05 0.22 -0.51 4.01 3.97 2djiA1 GLY 424 H 0.06 0.45 -0.20 -0.55 8.43 8.19 2djiA1 GLY 424 HA2 -0.04 0.05 0.28 -0.51 4.01 3.78 2djiA1 GLY 424 HA3 0.01 -0.00 0.18 -0.51 4.01 3.69 2djiA1 LEU 425 H 0.03 0.32 -0.34 -0.55 8.37 7.84 2djiA1 LEU 425 HA 0.03 0.10 0.37 -0.75 4.35 4.10 2djiA1 LEU 425 HB2 0.03 0.07 0.14 -0.04 1.64 1.84 2djiA1 LEU 425 HB3 0.12 -0.00 -0.10 -0.04 1.64 1.61 2djiA1 LEU 425 HG 0.04 0.04 -0.06 -0.04 1.64 1.61 2djiA1 LEU 425 HD13 0.05 -0.05 -0.11 -0.04 0.93 0.78 2djiA1 LEU 425 HD23 0.05 0.01 -0.16 -0.04 0.89 0.74 2djiA1 GLY 426 H 0.05 0.52 -0.09 -0.55 8.43 8.36 2djiA1 GLY 426 HA2 0.13 0.02 0.33 -0.51 4.01 3.98 2djiA1 GLY 426 HA3 0.09 0.05 0.21 -0.51 4.01 3.85 2djiA1 ALA 427 H 0.02 0.50 -0.30 -0.55 8.40 8.07 2djiA1 ALA 427 HA -0.01 0.09 0.38 -0.75 4.34 4.05 2djiA1 ALA 427 HB3 -0.65 -0.01 -0.01 -0.04 1.41 0.70 2djiA1 LYS 428 H -0.03 0.61 -0.13 -0.55 8.42 8.32 2djiA1 LYS 428 HA -0.00 0.17 0.26 -0.75 4.32 4.00 2djiA1 LYS 428 HB2 -0.03 0.01 0.04 -0.04 1.87 1.84 2djiA1 LYS 428 HB3 -0.01 -0.03 -0.01 -0.04 1.79 1.70 2djiA1 LYS 428 HG2 -0.02 -0.11 -0.24 -0.04 1.46 1.04 2djiA1 LYS 428 HG3 -0.01 -0.00 -0.05 -0.04 1.46 1.36 2djiA1 LYS 428 HD2 -0.02 0.10 0.05 -0.04 1.69 1.78 2djiA1 LYS 428 HD3 -0.05 -0.10 -0.02 -0.04 1.68 1.47 2djiA1 LYS 428 HE2 -0.04 0.03 -0.02 -0.04 2.99 2.92 2djiA1 LYS 428 HE3 -0.02 0.04 0.13 -0.04 2.99 3.10 2djiA1 ASN 429 H 0.01 0.41 -0.44 -0.55 8.53 7.96 2djiA1 ASN 429 HA -0.03 0.03 0.34 -0.75 4.76 4.34 2djiA1 ASN 429 HB2 0.03 0.02 0.03 -0.04 2.88 2.92 2djiA1 ASN 429 HB3 0.06 0.09 0.04 -0.04 2.79 2.94 2djiA1 ASN 429 HD21 -0.08 -0.08 -0.12 -0.04 7.03 6.72 2djiA1 ASN 429 HD22 0.07 0.02 -0.12 -0.04 7.74 7.67 2djiA1 THR 430 H -0.06 0.31 -0.37 -0.55 8.28 7.60 2djiA1 THR 430 HA -0.21 0.01 0.56 -0.75 4.39 4.00 2djiA1 THR 430 HB -0.40 0.11 0.10 -0.04 4.32 4.09 2djiA1 THR 430 HG23 -0.77 -0.02 -0.11 -0.04 1.22 0.28 2djiA1 TYR 431 H -0.04 0.55 -0.16 -0.55 8.29 8.09 2djiA1 TYR 431 HA -0.01 0.11 0.83 -0.75 4.56 4.74 2djiA1 TYR 431 HB2 -0.06 0.03 0.13 -0.04 3.06 3.13 2djiA1 TYR 431 HB3 -0.02 -0.13 0.06 -0.04 2.98 2.86 2djiA1 TYR 431 HD2 -0.03 0.00 -0.01 -0.04 7.15 7.07 2djiA1 TYR 431 HE2 0.06 0.02 -0.02 -0.04 6.85 6.87 2djiA1 PRO 432 HA 0.01 0.21 0.50 -0.51 4.44 4.65 2djiA1 PRO 432 HB2 0.00 -0.03 0.03 -0.04 2.28 2.23 2djiA1 PRO 432 HB3 -0.01 0.10 0.12 -0.04 2.02 2.19 2djiA1 PRO 432 HG2 0.02 -0.10 0.05 -0.04 2.03 1.95 2djiA1 PRO 432 HG3 -0.01 0.01 0.04 -0.04 2.03 2.03 2djiA1 PRO 432 HD2 0.00 0.10 0.06 -0.04 3.68 3.80 2djiA1 PRO 432 HD3 -0.04 0.29 -0.26 -0.04 3.65 3.60 2djiA1 ASP 433 H 0.05 0.07 -0.28 -0.55 8.40 7.69 2djiA1 ASP 433 HA 0.01 0.22 0.75 -0.75 4.63 4.85 2djiA1 ASP 433 HB2 0.04 -0.02 0.02 -0.04 2.71 2.71 2djiA1 ASP 433 HB3 0.02 -0.05 0.16 -0.04 2.70 2.79 2djiA1 ARG 434 H 0.04 0.52 -0.35 -0.55 8.46 8.12 2djiA1 ARG 434 HA -0.01 0.06 0.86 -0.75 4.34 4.50 2djiA1 ARG 434 HB2 0.04 -0.09 -0.06 -0.04 1.90 1.75 2djiA1 ARG 434 HB3 0.01 0.12 -0.02 -0.04 1.80 1.88 2djiA1 ARG 434 HG2 -0.09 0.05 -0.08 -0.04 1.67 1.51 2djiA1 ARG 434 HG3 -0.05 -0.13 0.01 -0.04 1.67 1.47 2djiA1 ARG 434 HD2 -0.16 -0.08 -0.02 -0.04 3.22 2.91 2djiA1 ARG 434 HD3 -0.41 0.00 -0.03 -0.04 3.22 2.74 2djiA1 GLN 435 H -0.03 0.05 0.10 -0.55 8.47 8.05 2djiA1 GLN 435 HA -0.13 0.16 0.51 -0.75 4.36 4.13 2djiA1 GLN 435 HB2 -0.02 0.04 0.11 -0.04 2.15 2.24 2djiA1 GLN 435 HB3 0.04 -0.12 0.16 -0.04 2.02 2.06 2djiA1 GLN 435 HG2 -0.41 -0.01 -0.23 -0.04 2.40 1.71 2djiA1 GLN 435 HG3 -0.30 0.09 -0.01 -0.04 2.39 2.13 2djiA1 GLN 435 HE21 0.15 0.13 0.03 -0.04 6.97 7.24 2djiA1 GLN 435 HE22 -0.11 0.07 -0.02 -0.04 7.69 7.59 2djiA1 VAL 436 H -0.23 0.27 0.26 -0.55 8.24 8.00 2djiA1 VAL 436 HA -0.10 0.22 1.12 -0.75 4.13 4.62 2djiA1 VAL 436 HB -0.12 0.07 0.14 -0.04 2.12 2.16 2djiA1 VAL 436 HG13 -0.11 -0.03 -0.18 -0.04 0.97 0.61 2djiA1 VAL 436 HG23 -0.11 0.07 -0.27 -0.04 0.95 0.59 2djiA1 TRP 437 H 0.13 0.82 0.40 -0.55 7.97 8.77 2djiA1 TRP 437 HA -0.07 0.21 1.14 -0.75 4.62 5.14 2djiA1 TRP 437 HB2 -0.06 -0.02 0.16 -0.04 3.23 3.27 2djiA1 TRP 437 HB3 0.04 -0.06 -0.02 -0.04 3.23 3.14 2djiA1 TRP 437 HD1 -0.48 0.19 -0.12 -0.04 7.22 6.77 2djiA1 TRP 437 HE1 -0.13 -0.05 -0.07 -0.04 10.20 9.91 2djiA1 TRP 437 HE3 -0.02 -0.03 -0.08 -0.04 7.59 7.42 2djiA1 TRP 437 HZ2 0.02 0.05 -0.14 -0.04 7.44 7.32 2djiA1 TRP 437 HZ3 -0.06 -0.07 -0.11 -0.04 7.13 6.84 2djiA1 TRP 437 HH2 -0.02 0.03 -0.12 -0.04 7.19 7.05 2djiA1 ASN 438 H 0.10 0.79 0.35 -0.55 8.53 9.23 2djiA1 ASN 438 HA 0.09 0.35 0.97 -0.75 4.76 5.41 2djiA1 ASN 438 HB2 0.03 -0.06 0.09 -0.04 2.88 2.90 2djiA1 ASN 438 HB3 0.05 -0.18 -0.17 -0.04 2.79 2.45 2djiA1 ASN 438 HD21 0.02 0.10 -0.09 -0.04 7.03 7.02 2djiA1 ASN 438 HD22 0.05 -0.09 -0.15 -0.04 7.74 7.51 2djiA1 ILE 439 H 0.08 0.66 0.29 -0.55 8.25 8.72 2djiA1 ILE 439 HA -0.05 0.21 1.01 -0.75 4.18 4.59 2djiA1 ILE 439 HB 0.13 -0.04 0.18 -0.04 1.89 2.12 2djiA1 ILE 439 HG12 0.15 0.03 -0.14 -0.04 1.49 1.49 2djiA1 ILE 439 HG13 0.24 0.04 -0.23 -0.04 1.21 1.21 2djiA1 ILE 439 HG23 0.15 -0.02 -0.05 -0.04 0.93 0.97 2djiA1 ILE 439 HD13 0.26 0.02 -0.07 -0.04 0.88 1.04 2djiA1 ILE 440 H -0.17 0.92 0.37 -0.55 8.25 8.82 2djiA1 ILE 440 HA 0.05 0.01 1.08 -0.75 4.18 4.56 2djiA1 ILE 440 HB -0.09 0.01 -0.11 -0.04 1.89 1.66 2djiA1 ILE 440 HG12 0.05 -0.01 -0.50 -0.04 1.49 0.98 2djiA1 ILE 440 HG13 -0.05 0.16 -0.45 -0.04 1.21 0.83 2djiA1 ILE 440 HG23 0.13 -0.01 -0.06 -0.04 0.93 0.95 2djiA1 ILE 440 HD13 0.14 0.01 -0.19 -0.04 0.88 0.80 2djiA1 GLY 441 H 0.10 0.00 0.23 -0.55 8.43 8.21 2djiA1 GLY 441 HA2 0.19 0.27 0.86 -0.51 4.01 4.82 2djiA1 GLY 441 HA3 0.16 -0.07 0.43 -0.51 4.01 4.02 2djiA1 ASP 442 H 0.18 0.55 0.37 -0.55 8.40 8.95 2djiA1 ASP 442 HA 0.03 0.08 0.33 -0.75 4.63 4.31 2djiA1 ASP 442 HB2 0.31 0.05 0.06 -0.04 2.71 3.09 2djiA1 ASP 442 HB3 0.26 0.07 0.18 -0.04 2.70 3.17 2djiA1 GLY 443 H 0.31 0.07 -0.12 -0.55 8.43 8.15 2djiA1 GLY 443 HA2 0.30 0.17 0.39 -0.51 4.01 4.36 2djiA1 GLY 443 HA3 0.43 0.06 0.28 -0.51 4.01 4.27 2djiA1 ALA 444 H 0.14 0.01 -0.11 -0.55 8.40 7.89 2djiA1 ALA 444 HA 0.03 0.16 0.41 -0.75 4.34 4.18 2djiA1 ALA 444 HB3 0.06 -0.05 0.19 -0.04 1.41 1.56 2djiA1 PHE 445 H 0.20 0.54 -0.19 -0.55 8.34 8.34 2djiA1 PHE 445 HA -0.01 0.03 0.34 -0.75 4.62 4.22 2djiA1 PHE 445 HB2 -0.12 0.03 -0.11 -0.04 3.15 2.91 2djiA1 PHE 445 HB3 -0.21 0.08 0.01 -0.04 3.06 2.90 2djiA1 PHE 445 HD2 -0.53 -0.03 -0.12 -0.04 7.28 6.56 2djiA1 PHE 445 HE2 -0.18 0.03 -0.09 -0.04 7.38 7.10 2djiA1 PHE 445 HZ -0.06 0.10 -0.08 -0.04 7.32 7.24 2djiA1 SER 446 H 0.13 0.51 -0.26 -0.55 8.46 8.29 2djiA1 SER 446 HA 0.08 0.01 0.36 -0.75 4.49 4.17 2djiA1 SER 446 HB2 0.04 0.14 0.13 -0.04 3.95 4.22 2djiA1 SER 446 HB3 0.01 -0.01 0.07 -0.04 3.93 3.95 2djiA1 MET 447 H -0.07 0.25 -0.63 -0.55 8.47 7.48 2djiA1 MET 447 HA -0.17 0.16 0.72 -0.75 4.52 4.48 2djiA1 MET 447 HB2 -0.08 0.05 0.02 -0.04 2.15 2.09 2djiA1 MET 447 HB3 -0.13 -0.01 0.06 -0.04 2.03 1.91 2djiA1 MET 447 HG2 -0.07 0.02 -0.04 -0.04 2.63 2.50 2djiA1 MET 447 HG3 -0.04 0.16 -0.01 -0.04 2.56 2.63 2djiA1 MET 447 HE3 -0.07 -0.00 -0.04 -0.04 2.10 1.94 2djiA1 THR 448 H -0.22 0.32 -0.15 -0.55 8.28 7.67 2djiA1 THR 448 HA -0.21 0.20 0.96 -0.75 4.39 4.59 2djiA1 THR 448 HB -0.08 -0.06 0.11 -0.04 4.32 4.25 2djiA1 THR 448 HG23 -0.11 0.05 -0.15 -0.04 1.22 0.97 2djiA1 TYR 449 H -0.49 0.48 0.17 -0.55 8.29 7.90 2djiA1 TYR 449 HA -0.47 0.03 0.30 -0.75 4.56 3.66 2djiA1 TYR 449 HB2 -0.76 -0.01 0.04 -0.04 3.06 2.29 2djiA1 TYR 449 HB3 -2.31 -0.02 0.04 -0.04 2.98 0.65 2djiA1 TYR 449 HD2 -0.34 -0.02 -0.43 -0.04 7.15 6.33 2djiA1 TYR 449 HE2 0.05 -0.01 -0.08 -0.04 6.85 6.77 2djiA1 PRO 450 HA 0.06 0.12 0.44 -0.51 4.44 4.56 2djiA1 PRO 450 HB2 -0.06 -0.01 -0.07 -0.04 2.28 2.10 2djiA1 PRO 450 HB3 -0.03 0.07 0.04 -0.04 2.02 2.07 2djiA1 PRO 450 HG2 -0.22 0.07 -0.06 -0.04 2.03 1.78 2djiA1 PRO 450 HG3 -0.25 0.04 -0.05 -0.04 2.03 1.73 2djiA1 PRO 450 HD2 -0.31 0.08 -0.38 -0.04 3.68 3.03 2djiA1 PRO 450 HD3 -0.88 0.06 -0.13 -0.04 3.65 2.66 2djiA1 ASP 451 H -0.05 0.55 -0.30 -0.55 8.40 8.05 2djiA1 ASP 451 HA 0.02 0.11 0.63 -0.75 4.63 4.65 2djiA1 ASP 451 HB2 -0.02 0.19 0.13 -0.04 2.71 2.96 2djiA1 ASP 451 HB3 0.02 0.05 0.08 -0.04 2.70 2.80 2djiA1 VAL 452 H 0.03 0.54 -0.45 -0.55 8.24 7.82 2djiA1 VAL 452 HA 0.07 0.05 0.41 -0.75 4.13 3.91 2djiA1 VAL 452 HB 0.08 0.12 0.05 -0.04 2.12 2.32 2djiA1 VAL 452 HG13 0.08 0.01 -0.18 -0.04 0.97 0.85 2djiA1 VAL 452 HG23 0.17 -0.03 0.00 -0.04 0.95 1.05 2djiA1 VAL 453 H 0.04 0.27 -0.27 -0.55 8.24 7.73 2djiA1 VAL 453 HA 0.03 0.18 0.36 -0.75 4.13 3.95 2djiA1 VAL 453 HB 0.03 -0.00 0.14 -0.04 2.12 2.25 2djiA1 VAL 453 HG13 0.03 0.04 -0.05 -0.04 0.97 0.95 2djiA1 VAL 453 HG23 0.00 0.06 0.09 -0.04 0.95 1.06 2djiA1 THR 454 H 0.05 0.21 -0.56 -0.55 8.28 7.43 2djiA1 THR 454 HA 0.12 0.10 0.42 -0.75 4.39 4.27 2djiA1 THR 454 HB 0.07 0.15 0.09 -0.04 4.32 4.59 2djiA1 THR 454 HG23 0.14 0.04 -0.11 -0.04 1.22 1.25 2djiA1 ASN 455 H 0.06 0.24 -0.20 -0.55 8.53 8.08 2djiA1 ASN 455 HA 0.07 0.10 0.34 -0.75 4.76 4.52 2djiA1 ASN 455 HB2 0.04 0.07 0.12 -0.04 2.88 3.06 2djiA1 ASN 455 HB3 0.02 0.11 -0.05 -0.04 2.79 2.82 2djiA1 ASN 455 HD21 0.02 -0.12 -0.20 -0.04 7.03 6.69 2djiA1 ASN 455 HD22 0.01 0.59 0.05 -0.04 7.74 8.35 2djiA1 VAL 456 H 0.03 0.22 -0.30 -0.55 8.24 7.64 2djiA1 VAL 456 HA -0.02 0.05 0.40 -0.75 4.13 3.82 2djiA1 VAL 456 HB -0.00 0.06 0.19 -0.04 2.12 2.32 2djiA1 VAL 456 HG13 -0.03 0.02 -0.06 -0.04 0.97 0.86 2djiA1 VAL 456 HG23 0.01 0.02 -0.17 -0.04 0.95 0.77 2djiA1 ARG 457 H -0.02 0.68 0.03 -0.55 8.46 8.59 2djiA1 ARG 457 HA -0.13 0.01 0.38 -0.75 4.34 3.85 2djiA1 ARG 457 HB2 -0.11 -0.04 0.13 -0.04 1.90 1.84 2djiA1 ARG 457 HB3 -0.14 0.04 0.16 -0.04 1.80 1.81 2djiA1 ARG 457 HG2 -0.77 0.05 -0.26 -0.04 1.67 0.65 2djiA1 ARG 457 HG3 -0.27 -0.05 0.05 -0.04 1.67 1.36 2djiA1 ARG 457 HD2 -0.13 -0.06 -0.01 -0.04 3.22 2.98 2djiA1 ARG 457 HD3 -0.25 0.05 -0.01 -0.04 3.22 2.97 2djiA1 TYR 458 H 0.07 0.43 -0.30 -0.55 8.29 7.93 2djiA1 TYR 458 HA -0.03 0.12 0.73 -0.75 4.56 4.63 2djiA1 TYR 458 HB2 -0.03 0.11 0.04 -0.04 3.06 3.13 2djiA1 TYR 458 HB3 -0.04 0.01 0.08 -0.04 2.98 2.99 2djiA1 TYR 458 HD2 -0.04 0.11 0.04 -0.04 7.15 7.22 2djiA1 TYR 458 HE2 -0.05 0.13 0.09 -0.04 6.85 6.98 2djiA1 ASN 459 H -0.01 0.38 -0.46 -0.55 8.53 7.90 2djiA1 ASN 459 HA -0.02 0.06 0.35 -0.75 4.76 4.40 2djiA1 ASN 459 HB2 0.00 0.06 -0.20 -0.04 2.88 2.69 2djiA1 ASN 459 HB3 -0.02 -0.03 0.24 -0.04 2.79 2.94 2djiA1 ASN 459 HD21 -0.05 -0.08 0.00 -0.04 7.03 6.86 2djiA1 ASN 459 HD22 -0.03 -0.02 -0.11 -0.04 7.74 7.53 2djiA1 MET 460 H 0.03 0.48 -0.16 -0.55 8.47 8.27 2djiA1 MET 460 HA -0.00 0.24 0.70 -0.75 4.52 4.70 2djiA1 MET 460 HB2 0.04 -0.16 0.07 -0.04 2.15 2.06 2djiA1 MET 460 HB3 0.01 -0.03 -0.01 -0.04 2.03 1.95 2djiA1 MET 460 HG2 0.01 0.11 -0.17 -0.04 2.63 2.54 2djiA1 MET 460 HG3 0.07 0.22 -0.54 -0.04 2.56 2.26 2djiA1 MET 460 HE3 -0.00 -0.01 -0.13 -0.04 2.10 1.91 2djiA1 PRO 461 HA -0.03 -0.17 0.34 -0.51 4.44 4.07 2djiA1 PRO 461 HB2 -0.05 0.09 -0.18 -0.04 2.28 2.10 2djiA1 PRO 461 HB3 -0.03 0.07 -0.48 -0.04 2.02 1.54 2djiA1 PRO 461 HG2 -0.04 0.04 0.07 -0.04 2.03 2.05 2djiA1 PRO 461 HG3 -0.03 0.02 -0.00 -0.04 2.03 1.97 2djiA1 PRO 461 HD2 -0.02 0.24 0.03 -0.04 3.68 3.89 2djiA1 PRO 461 HD3 -0.03 0.10 -0.36 -0.04 3.65 3.32 2djiA1 VAL 462 H -0.05 0.03 0.30 -0.55 8.24 7.97 2djiA1 VAL 462 HA -0.16 0.29 0.97 -0.75 4.13 4.47 2djiA1 VAL 462 HB -0.08 -0.07 -0.03 -0.04 2.12 1.90 2djiA1 VAL 462 HG13 -0.05 0.07 -0.24 -0.04 0.97 0.70 2djiA1 VAL 462 HG23 -0.01 -0.04 -0.09 -0.04 0.95 0.76 2djiA1 ILE 463 H -0.29 0.67 0.36 -0.55 8.25 8.45 2djiA1 ILE 463 HA -0.19 0.13 1.05 -0.75 4.18 4.42 2djiA1 ILE 463 HB -0.90 -0.02 0.20 -0.04 1.89 1.13 2djiA1 ILE 463 HG12 -0.41 0.06 -0.12 -0.04 1.49 0.97 2djiA1 ILE 463 HG13 -0.55 0.06 -0.15 -0.04 1.21 0.52 2djiA1 ILE 463 HG23 -0.36 -0.03 -0.22 -0.04 0.93 0.28 2djiA1 ILE 463 HD13 -1.18 -0.00 -0.09 -0.04 0.88 -0.44 2djiA1 ASN 464 H -0.07 0.78 0.27 -0.55 8.53 8.96 2djiA1 ASN 464 HA -0.03 0.19 0.89 -0.75 4.76 5.06 2djiA1 ASN 464 HB2 -0.05 0.03 0.35 -0.04 2.88 3.18 2djiA1 ASN 464 HB3 -0.12 -0.14 -0.02 -0.04 2.79 2.48 2djiA1 ASN 464 HD21 0.06 -0.01 -0.07 -0.04 7.03 6.97 2djiA1 ASN 464 HD22 0.03 0.36 0.03 -0.04 7.74 8.12 2djiA1 VAL 465 H -0.06 0.85 0.41 -0.55 8.24 8.88 2djiA1 VAL 465 HA -0.19 0.11 0.88 -0.75 4.13 4.18 2djiA1 VAL 465 HB -0.16 -0.06 0.24 -0.04 2.12 2.09 2djiA1 VAL 465 HG13 -0.52 -0.01 -0.13 -0.04 0.97 0.26 2djiA1 VAL 465 HG23 0.19 0.04 -0.14 -0.04 0.95 1.01 2djiA1 VAL 466 H -0.34 0.72 0.29 -0.55 8.24 8.36 2djiA1 VAL 466 HA -0.42 0.35 1.11 -0.75 4.13 4.42 2djiA1 VAL 466 HB -0.44 -0.00 0.07 -0.04 2.12 1.70 2djiA1 VAL 466 HG13 -0.55 -0.04 -0.33 -0.04 0.97 0.02 2djiA1 VAL 466 HG23 -1.26 0.00 -0.25 -0.04 0.95 -0.60 2djiA1 PHE 467 H -0.12 0.57 0.36 -0.55 8.34 8.60 2djiA1 PHE 467 HA -0.03 0.28 0.88 -0.75 4.62 5.01 2djiA1 PHE 467 HB2 -0.01 -0.21 0.21 -0.04 3.15 3.10 2djiA1 PHE 467 HB3 0.01 0.04 0.03 -0.04 3.06 3.10 2djiA1 PHE 467 HD2 -0.05 -0.06 -0.17 -0.04 7.28 6.97 2djiA1 PHE 467 HE2 -0.15 0.03 -0.12 -0.04 7.38 7.10 2djiA1 PHE 467 HZ -0.98 0.08 -0.09 -0.04 7.32 6.28 2djiA1 SER 468 H 0.15 0.83 0.35 -0.55 8.46 9.25 2djiA1 SER 468 HA 0.23 -0.06 1.04 -0.75 4.49 4.94 2djiA1 SER 468 HB2 0.16 0.09 0.04 -0.04 3.95 4.20 2djiA1 SER 468 HB3 0.24 -0.01 0.05 -0.04 3.93 4.16 2djiA1 ASN 469 H 0.17 -0.06 0.26 -0.55 8.53 8.35 2djiA1 ASN 469 HA 0.04 0.31 0.69 -0.75 4.76 5.05 2djiA1 ASN 469 HB2 0.00 0.06 0.05 -0.04 2.88 2.95 2djiA1 ASN 469 HB3 0.06 0.16 -0.17 -0.04 2.79 2.80 2djiA1 ASN 469 HD21 0.08 -0.18 -0.04 -0.04 7.03 6.85 2djiA1 ASN 469 HD22 0.07 0.14 -0.14 -0.04 7.74 7.77 2djiA1 THR 470 H 0.14 -0.06 0.20 -0.55 8.28 8.01 2djiA1 THR 470 HA -0.32 0.03 0.43 -0.75 4.39 3.76 2djiA1 THR 470 HB -0.24 0.12 0.37 -0.04 4.32 4.53 2djiA1 THR 470 HG23 0.04 0.02 -0.10 -0.04 1.22 1.14 2djiA1 GLU 471 H -0.48 0.06 0.09 -0.55 8.60 7.73 2djiA1 GLU 471 HA -0.86 0.33 0.61 -0.75 4.29 3.62 2djiA1 GLU 471 HB2 -0.22 -0.06 0.18 -0.04 2.09 1.95 2djiA1 GLU 471 HB3 -0.33 0.34 0.33 -0.04 1.99 2.29 2djiA1 GLU 471 HG2 -0.14 0.14 -0.51 -0.04 2.34 1.79 2djiA1 GLU 471 HG3 -0.07 -0.39 -0.21 -0.04 2.34 1.63 2djiA1 TYR 472 H -0.14 0.48 0.21 -0.55 8.29 8.28 2djiA1 TYR 472 HA 0.14 0.06 0.85 -0.75 4.56 4.85 2djiA1 TYR 472 HB2 0.05 0.07 0.21 -0.04 3.06 3.36 2djiA1 TYR 472 HB3 0.13 -0.06 0.26 -0.04 2.98 3.27 2djiA1 TYR 472 HD2 0.15 -0.04 0.04 -0.04 7.15 7.26 2djiA1 TYR 472 HE2 0.16 0.01 -0.04 -0.04 6.85 6.93 2djiA1 ALA 473 H 0.06 0.24 -0.54 -0.55 8.40 7.61 2djiA1 ALA 473 HA 0.06 0.18 0.27 -0.75 4.34 4.10 2djiA1 ALA 473 HB3 0.09 -0.00 0.06 -0.04 1.41 1.52 2djiA1 PHE 474 H 0.27 -0.14 0.17 -0.55 8.34 8.08 2djiA1 PHE 474 HA 0.06 0.11 0.41 -0.75 4.62 4.45 2djiA1 PHE 474 HB2 0.06 -0.38 0.30 -0.04 3.15 3.09 2djiA1 PHE 474 HB3 0.08 0.01 0.21 -0.04 3.06 3.33 2djiA1 PHE 474 HD2 0.06 -0.04 0.01 -0.04 7.28 7.27 2djiA1 PHE 474 HE2 0.07 0.04 -0.03 -0.04 7.38 7.42 2djiA1 PHE 474 HZ 0.10 0.02 -0.02 -0.04 7.32 7.39 2djiA1 ILE 475 H 0.29 0.35 0.02 -0.55 8.25 8.36 2djiA1 ILE 475 HA 0.18 0.08 0.46 -0.75 4.18 4.15 2djiA1 ILE 475 HB 0.18 -0.15 0.16 -0.04 1.89 2.05 2djiA1 ILE 475 HG12 0.21 0.07 0.09 -0.04 1.49 1.82 2djiA1 ILE 475 HG13 0.25 -0.07 0.18 -0.04 1.21 1.53 2djiA1 ILE 475 HG23 0.18 0.03 -0.04 -0.04 0.93 1.05 2djiA1 ILE 475 HD13 -0.01 -0.01 0.08 -0.04 0.88 0.90 2djiA1 LYS 476 H 0.02 0.00 -0.21 -0.55 8.42 7.68 2djiA1 LYS 476 HA -0.40 0.07 0.35 -0.75 4.32 3.59 2djiA1 LYS 476 HB2 -0.15 -0.09 0.05 -0.04 1.87 1.64 2djiA1 LYS 476 HB3 -0.04 -0.01 -0.03 -0.04 1.79 1.67 2djiA1 LYS 476 HG2 -0.05 0.08 -0.14 -0.04 1.46 1.31 2djiA1 LYS 476 HG3 -0.15 0.00 0.00 -0.04 1.46 1.27 2djiA1 LYS 476 HD2 -0.14 -0.06 -0.07 -0.04 1.69 1.38 2djiA1 LYS 476 HD3 -0.08 -0.00 -0.05 -0.04 1.68 1.50 2djiA1 LYS 476 HE2 -0.05 0.06 -0.05 -0.04 2.99 2.91 2djiA1 LYS 476 HE3 -0.08 -0.03 -0.07 -0.04 2.99 2.77 2djiA1 ASN 477 H 0.03 0.83 -0.39 -0.55 8.53 8.46 2djiA1 ASN 477 HA 0.05 0.04 0.43 -0.75 4.76 4.53 2djiA1 ASN 477 HB2 -0.03 0.08 0.01 -0.04 2.88 2.90 2djiA1 ASN 477 HB3 0.03 0.02 -0.05 -0.04 2.79 2.75 2djiA1 ASN 477 HD21 0.05 -0.03 -0.10 -0.04 7.03 6.91 2djiA1 ASN 477 HD22 0.04 -0.03 -0.27 -0.04 7.74 7.43 2djiA1 LYS 478 H 0.00 0.52 -0.00 -0.55 8.42 8.39 2djiA1 LYS 478 HA -0.02 0.07 0.55 -0.75 4.32 4.17 2djiA1 LYS 478 HB2 -0.23 -0.02 0.15 -0.04 1.87 1.73 2djiA1 LYS 478 HB3 0.03 0.12 0.22 -0.04 1.79 2.12 2djiA1 LYS 478 HG2 -0.03 -0.00 0.02 -0.04 1.46 1.41 2djiA1 LYS 478 HG3 -0.00 -0.04 -0.15 -0.04 1.46 1.23 2djiA1 LYS 478 HD2 0.00 0.01 0.06 -0.04 1.69 1.72 2djiA1 LYS 478 HD3 -0.01 -0.04 0.19 -0.04 1.68 1.78 2djiA1 LYS 478 HE2 -0.17 0.01 0.03 -0.04 2.99 2.83 2djiA1 LYS 478 HE3 -0.06 -0.00 0.02 -0.04 2.99 2.91 2djiA1 TYR 479 H 0.39 0.39 -0.13 -0.55 8.29 8.39 2djiA1 TYR 479 HA 0.03 -0.04 0.36 -0.75 4.56 4.15 2djiA1 TYR 479 HB2 0.04 0.18 0.16 -0.04 3.06 3.40 2djiA1 TYR 479 HB3 0.04 0.13 -0.02 -0.04 2.98 3.08 2djiA1 TYR 479 HD2 0.06 0.09 0.04 -0.04 7.15 7.29 2djiA1 TYR 479 HE2 0.11 0.11 0.02 -0.04 6.85 7.05 2djiA1 GLU 480 H 0.15 0.26 -0.32 -0.55 8.60 8.14 2djiA1 GLU 480 HA 0.09 0.09 0.35 -0.75 4.29 4.07 2djiA1 GLU 480 HB2 0.08 0.13 0.02 -0.04 2.09 2.28 2djiA1 GLU 480 HB3 0.07 -0.05 0.13 -0.04 1.99 2.10 2djiA1 GLU 480 HG2 0.07 -0.04 0.05 -0.04 2.34 2.37 2djiA1 GLU 480 HG3 0.08 0.14 0.12 -0.04 2.34 2.64 2djiA1 ASP 481 H 0.07 0.36 -0.89 -0.55 8.40 7.38 2djiA1 ASP 481 HA 0.05 0.16 0.97 -0.75 4.63 5.06 2djiA1 ASP 481 HB2 0.03 -0.02 0.23 -0.04 2.71 2.91 2djiA1 ASP 481 HB3 0.04 -0.05 0.03 -0.04 2.70 2.68 2djiA1 THR 482 H 0.01 0.35 0.21 -0.55 8.28 8.30 2djiA1 THR 482 HA 0.00 0.07 0.46 -0.75 4.39 4.18 2djiA1 THR 482 HB -0.03 -0.03 0.11 -0.04 4.32 4.33 2djiA1 THR 482 HG23 0.01 -0.00 0.05 -0.04 1.22 1.24 2djiA1 ASN 483 H -0.00 0.50 -0.21 -0.55 8.53 8.27 2djiA1 ASN 483 HA -0.05 0.10 0.97 -0.75 4.76 5.03 2djiA1 ASN 483 HB2 -0.03 0.13 0.12 -0.04 2.88 3.06 2djiA1 ASN 483 HB3 -0.05 -0.20 -0.07 -0.04 2.79 2.42 2djiA1 ASN 483 HD21 -0.38 -0.01 -0.05 -0.04 7.03 6.55 2djiA1 ASN 483 HD22 -0.21 -0.05 -0.04 -0.04 7.74 7.40 2djiA1 LYS 484 H 0.00 0.11 0.07 -0.55 8.42 8.05 2djiA1 LYS 484 HA 0.04 0.24 0.63 -0.75 4.32 4.48 2djiA1 LYS 484 HB2 0.02 -0.05 0.06 -0.04 1.87 1.86 2djiA1 LYS 484 HB3 0.02 -0.01 0.17 -0.04 1.79 1.93 2djiA1 LYS 484 HG2 0.02 0.08 -0.06 -0.04 1.46 1.46 2djiA1 LYS 484 HG3 0.01 0.01 -0.06 -0.04 1.46 1.37 2djiA1 LYS 484 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 2djiA1 LYS 484 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 2djiA1 LYS 484 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 2djiA1 LYS 484 HE3 0.01 0.04 -0.02 -0.04 2.99 2.97 2djiA1 ASN 485 H 0.06 0.08 -0.62 -0.55 8.53 7.50 2djiA1 ASN 485 HA 0.08 0.15 0.53 -0.75 4.76 4.77 2djiA1 ASN 485 HB2 0.05 0.08 -0.23 -0.04 2.88 2.74 2djiA1 ASN 485 HB3 0.09 0.04 -0.01 -0.04 2.79 2.86 2djiA1 ASN 485 HD21 0.09 -0.05 -0.00 -0.04 7.03 7.03 2djiA1 ASN 485 HD22 0.07 0.14 0.07 -0.04 7.74 7.98 2djiA1 LEU 486 H 0.20 0.10 -0.08 -0.55 8.37 8.04 2djiA1 LEU 486 HA 0.57 0.10 0.40 -0.75 4.35 4.67 2djiA1 LEU 486 HB2 0.13 0.28 -0.18 -0.04 1.64 1.82 2djiA1 LEU 486 HB3 0.11 -0.22 0.00 -0.04 1.64 1.49 2djiA1 LEU 486 HG -0.04 -0.03 -0.26 -0.04 1.64 1.27 2djiA1 LEU 486 HD13 -0.16 0.01 0.00 -0.04 0.93 0.74 2djiA1 LEU 486 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 2djiA1 PHE 487 H 0.15 0.07 0.03 -0.55 8.34 8.03 2djiA1 PHE 487 HA 0.03 -0.09 0.41 -0.75 4.62 4.22 2djiA1 PHE 487 HB2 0.06 -0.05 -0.05 -0.04 3.15 3.08 2djiA1 PHE 487 HB3 0.11 0.29 -0.05 -0.04 3.06 3.38 2djiA1 PHE 487 HD2 0.07 0.06 -0.07 -0.04 7.28 7.30 2djiA1 PHE 487 HE2 0.05 0.00 -0.02 -0.04 7.38 7.37 2djiA1 PHE 487 HZ 0.05 -0.00 -0.01 -0.04 7.32 7.31 2djiA1 GLY 488 H -0.61 0.05 0.10 -0.55 8.43 7.43 2djiA1 GLY 488 HA2 -0.33 -0.10 0.44 -0.51 4.01 3.51 2djiA1 GLY 488 HA3 -0.49 0.09 0.32 -0.51 4.01 3.41 2djiA1 VAL 489 H -0.17 -0.27 0.23 -0.55 8.24 7.48 2djiA1 VAL 489 HA 0.01 0.08 0.39 -0.75 4.13 3.86 2djiA1 VAL 489 HB -0.21 0.45 -0.12 -0.04 2.12 2.20 2djiA1 VAL 489 HG13 -0.20 -0.02 -0.27 -0.04 0.97 0.44 2djiA1 VAL 489 HG23 -0.06 -0.10 0.16 -0.04 0.95 0.91 2djiA1 ASP 490 H -0.20 -0.16 0.24 -0.55 8.40 7.73 2djiA1 ASP 490 HA -0.77 0.19 0.81 -0.75 4.63 4.11 2djiA1 ASP 490 HB2 -0.21 -0.09 0.08 -0.04 2.71 2.45 2djiA1 ASP 490 HB3 -0.30 0.09 0.25 -0.04 2.70 2.69 2djiA1 PHE 491 H -0.54 0.44 0.19 -0.55 8.34 7.88 2djiA1 PHE 491 HA -0.06 0.06 0.42 -0.75 4.62 4.29 2djiA1 PHE 491 HB2 -0.02 -0.05 0.08 -0.04 3.15 3.12 2djiA1 PHE 491 HB3 -0.06 0.17 0.09 -0.04 3.06 3.22 2djiA1 PHE 491 HD2 -0.14 0.30 -0.28 -0.04 7.28 7.12 2djiA1 PHE 491 HE2 -0.62 -0.06 -0.07 -0.04 7.38 6.59 2djiA1 PHE 491 HZ -0.08 -0.06 -0.06 -0.04 7.32 7.08 2djiA1 THR 492 H 0.16 0.10 0.11 -0.55 8.28 8.10 2djiA1 THR 492 HA 0.05 0.12 0.34 -0.75 4.39 4.15 2djiA1 THR 492 HB 0.02 -0.06 0.12 -0.04 4.32 4.37 2djiA1 THR 492 HG23 0.03 0.02 0.06 -0.04 1.22 1.30 2djiA1 ASP 493 H 0.02 0.19 0.06 -0.55 8.40 8.12 2djiA1 ASP 493 HA 0.06 0.15 1.01 -0.75 4.63 5.09 2djiA1 ASP 493 HB2 0.02 0.05 -0.03 -0.04 2.71 2.71 2djiA1 ASP 493 HB3 -0.01 0.01 0.17 -0.04 2.70 2.83 2djiA1 VAL 494 H -0.13 0.15 -0.03 -0.55 8.24 7.68 2djiA1 VAL 494 HA -0.17 0.10 0.45 -0.75 4.13 3.75 2djiA1 VAL 494 HB -0.65 -0.04 0.02 -0.04 2.12 1.40 2djiA1 VAL 494 HG13 -0.30 0.00 -0.23 -0.04 0.97 0.40 2djiA1 VAL 494 HG23 -0.06 0.02 -0.07 -0.04 0.95 0.80 2djiA1 ASP 495 H -0.19 0.20 0.10 -0.55 8.40 7.97 2djiA1 ASP 495 HA -0.17 0.14 0.62 -0.75 4.63 4.47 2djiA1 ASP 495 HB2 -0.09 0.13 0.13 -0.04 2.71 2.84 2djiA1 ASP 495 HB3 -0.09 0.01 0.24 -0.04 2.70 2.82 2djiA1 TYR 496 H -0.28 0.37 0.08 -0.55 8.29 7.91 2djiA1 TYR 496 HA -0.09 0.08 0.31 -0.75 4.56 4.12 2djiA1 TYR 496 HB2 -0.05 0.01 0.03 -0.04 3.06 3.00 2djiA1 TYR 496 HB3 0.03 0.05 -0.05 -0.04 2.98 2.97 2djiA1 TYR 496 HD2 -0.11 0.02 -0.07 -0.04 7.15 6.96 2djiA1 TYR 496 HE2 0.07 -0.02 -0.05 -0.04 6.85 6.82 2djiA1 ALA 497 H 0.03 0.09 -0.20 -0.55 8.40 7.77 2djiA1 ALA 497 HA 0.02 0.14 0.44 -0.75 4.34 4.18 2djiA1 ALA 497 HB3 -0.02 0.06 -0.15 -0.04 1.41 1.26 2djiA1 LYS 498 H -0.03 0.07 -0.28 -0.55 8.42 7.62 2djiA1 LYS 498 HA -0.04 0.12 0.39 -0.75 4.32 4.04 2djiA1 LYS 498 HB2 -0.04 -0.03 0.07 -0.04 1.87 1.83 2djiA1 LYS 498 HB3 -0.05 0.10 0.10 -0.04 1.79 1.90 2djiA1 LYS 498 HG2 -0.03 0.02 -0.17 -0.04 1.46 1.25 2djiA1 LYS 498 HG3 -0.03 0.03 0.04 -0.04 1.46 1.46 2djiA1 LYS 498 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 2djiA1 LYS 498 HD3 -0.04 -0.04 0.00 -0.04 1.68 1.57 2djiA1 LYS 498 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 2djiA1 LYS 498 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.95 2djiA1 ILE 499 H -0.03 0.30 -0.22 -0.55 8.25 7.75 2djiA1 ILE 499 HA -0.01 0.06 0.37 -0.75 4.18 3.85 2djiA1 ILE 499 HB -0.05 0.05 0.07 -0.04 1.89 1.92 2djiA1 ILE 499 HG12 -0.04 0.02 -0.04 -0.04 1.49 1.40 2djiA1 ILE 499 HG13 -0.09 0.13 -0.01 -0.04 1.21 1.20 2djiA1 ILE 499 HG23 -0.11 0.00 -0.19 -0.04 0.93 0.59 2djiA1 ILE 499 HD13 -0.24 -0.03 -0.14 -0.04 0.88 0.42 2djiA1 ALA 500 H 0.03 0.45 -0.28 -0.55 8.40 8.05 2djiA1 ALA 500 HA 0.05 0.01 0.24 -0.75 4.34 3.89 2djiA1 ALA 500 HB3 0.04 0.03 -0.10 -0.04 1.41 1.34 2djiA1 GLU 501 H -0.02 0.35 -0.25 -0.55 8.60 8.13 2djiA1 GLU 501 HA -0.02 0.38 0.48 -0.75 4.29 4.38 2djiA1 GLU 501 HB2 -0.03 0.07 0.17 -0.04 2.09 2.25 2djiA1 GLU 501 HB3 -0.04 -0.01 0.05 -0.04 1.99 1.95 2djiA1 GLU 501 HG2 -0.07 0.09 0.13 -0.04 2.34 2.45 2djiA1 GLU 501 HG3 -0.08 -0.08 0.04 -0.04 2.34 2.18 2djiA1 ALA 502 H -0.01 0.44 -0.19 -0.55 8.40 8.09 2djiA1 ALA 502 HA -0.00 0.02 0.42 -0.75 4.34 4.03 2djiA1 ALA 502 HB3 0.00 -0.00 0.11 -0.04 1.41 1.48 2djiA1 GLN 503 H 0.02 0.32 -0.58 -0.55 8.47 7.68 2djiA1 GLN 503 HA 0.02 0.11 0.71 -0.75 4.36 4.45 2djiA1 GLN 503 HB2 0.04 0.07 0.02 -0.04 2.15 2.23 2djiA1 GLN 503 HB3 0.03 -0.11 0.07 -0.04 2.02 1.98 2djiA1 GLN 503 HG2 0.05 -0.04 -0.05 -0.04 2.40 2.32 2djiA1 GLN 503 HG3 0.04 0.27 -0.06 -0.04 2.39 2.59 2djiA1 GLN 503 HE21 0.14 0.28 -0.03 -0.04 6.97 7.32 2djiA1 GLN 503 HE22 0.10 -0.01 -0.01 -0.04 7.69 7.73 2djiA1 GLY 504 H 0.01 0.45 -0.21 -0.55 8.43 8.13 2djiA1 GLY 504 HA2 0.01 0.01 0.32 -0.51 4.01 3.84 2djiA1 GLY 504 HA3 -0.00 0.10 0.69 -0.51 4.01 4.29 2djiA1 ALA 505 H 0.02 0.41 -0.03 -0.55 8.40 8.25 2djiA1 ALA 505 HA 0.06 0.20 0.79 -0.75 4.34 4.63 2djiA1 ALA 505 HB3 0.05 -0.02 -0.14 -0.04 1.41 1.25 2djiA1 LYS 506 H 0.07 0.69 0.28 -0.55 8.42 8.90 2djiA1 LYS 506 HA -0.09 0.12 0.83 -0.75 4.32 4.43 2djiA1 LYS 506 HB2 -0.07 0.07 -0.02 -0.04 1.87 1.81 2djiA1 LYS 506 HB3 0.07 0.04 0.08 -0.04 1.79 1.94 2djiA1 LYS 506 HG2 -0.06 0.02 -0.09 -0.04 1.46 1.29 2djiA1 LYS 506 HG3 -0.48 -0.08 -0.36 -0.04 1.46 0.50 2djiA1 LYS 506 HD2 -0.37 -0.08 0.09 -0.04 1.69 1.29 2djiA1 LYS 506 HD3 -0.25 0.03 -0.00 -0.04 1.68 1.41 2djiA1 LYS 506 HE2 -0.38 -0.00 -0.06 -0.04 2.99 2.51 2djiA1 LYS 506 HE3 -1.39 0.03 -0.09 -0.04 2.99 1.50 2djiA1 GLY 507 H -0.21 0.19 0.15 -0.55 8.43 8.03 2djiA1 GLY 507 HA2 -0.00 0.24 1.08 -0.51 4.01 4.82 2djiA1 GLY 507 HA3 -0.08 0.02 0.41 -0.51 4.01 3.85 2djiA1 PHE 508 H 0.15 0.64 0.49 -0.55 8.34 9.06 2djiA1 PHE 508 HA -0.04 0.19 0.87 -0.75 4.62 4.89 2djiA1 PHE 508 HB2 -0.05 -0.07 0.05 -0.04 3.15 3.03 2djiA1 PHE 508 HB3 -0.04 -0.01 0.01 -0.04 3.06 2.98 2djiA1 PHE 508 HD2 -0.05 -0.01 -0.13 -0.04 7.28 7.05 2djiA1 PHE 508 HE2 -0.07 0.03 -0.15 -0.04 7.38 7.15 2djiA1 PHE 508 HZ -0.09 0.10 -0.24 -0.04 7.32 7.06 2djiA1 THR 509 H 0.10 0.32 0.19 -0.55 8.28 8.34 2djiA1 THR 509 HA 0.04 0.25 1.04 -0.75 4.39 4.98 2djiA1 THR 509 HB 0.01 0.03 0.11 -0.04 4.32 4.43 2djiA1 THR 509 HG23 0.01 0.00 -0.03 -0.04 1.22 1.16 2djiA1 VAL 510 H 0.02 0.62 0.33 -0.55 8.24 8.66 2djiA1 VAL 510 HA 0.01 0.12 0.82 -0.75 4.13 4.33 2djiA1 VAL 510 HB 0.01 0.08 -0.21 -0.04 2.12 1.96 2djiA1 VAL 510 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.79 2djiA1 VAL 510 HG23 -0.01 -0.02 -0.12 -0.04 0.95 0.76 2djiA1 SER 511 H 0.00 0.07 0.22 -0.55 8.46 8.20 2djiA1 SER 511 HA 0.01 0.36 0.93 -0.75 4.49 5.04 2djiA1 SER 511 HB2 0.00 0.07 0.23 -0.04 3.95 4.21 2djiA1 SER 511 HB3 0.01 -0.01 -0.03 -0.04 3.93 3.85 2djiA1 ARG 512 H -0.01 0.06 0.19 -0.55 8.46 8.16 2djiA1 ARG 512 HA -0.02 0.29 1.11 -0.75 4.34 4.97 2djiA1 ARG 512 HB2 -0.01 -0.04 0.10 -0.04 1.90 1.91 2djiA1 ARG 512 HB3 -0.01 -0.02 0.09 -0.04 1.80 1.82 2djiA1 ARG 512 HG2 -0.01 0.08 -0.06 -0.04 1.67 1.63 2djiA1 ARG 512 HG3 -0.01 -0.11 -0.39 -0.04 1.67 1.12 2djiA1 ARG 512 HD2 -0.01 0.05 -0.03 -0.04 3.22 3.19 2djiA1 ARG 512 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2djiA1 ILE 513 H -0.02 0.78 0.16 -0.55 8.25 8.61 2djiA1 ILE 513 HA -0.02 0.03 0.33 -0.75 4.18 3.76 2djiA1 ILE 513 HB -0.03 -0.15 -0.26 -0.04 1.89 1.41 2djiA1 ILE 513 HG12 -0.04 -0.11 -0.14 -0.04 1.49 1.16 2djiA1 ILE 513 HG13 -0.03 0.05 -0.55 -0.04 1.21 0.63 2djiA1 ILE 513 HG23 -0.03 0.04 -0.43 -0.04 0.93 0.47 2djiA1 ILE 513 HD13 -0.04 0.05 -0.34 -0.04 0.88 0.52 2djiA1 GLU 514 H -0.02 -0.01 -0.05 -0.55 8.60 7.98 2djiA1 GLU 514 HA -0.01 0.28 0.50 -0.75 4.29 4.30 2djiA1 GLU 514 HB2 -0.01 0.04 0.18 -0.04 2.09 2.26 2djiA1 GLU 514 HB3 -0.01 0.11 0.25 -0.04 1.99 2.29 2djiA1 GLU 514 HG2 -0.01 -0.01 -0.14 -0.04 2.34 2.13 2djiA1 GLU 514 HG3 -0.01 0.05 0.01 -0.04 2.34 2.35 2djiA1 ASP 515 H -0.01 0.25 -0.58 -0.55 8.40 7.51 2djiA1 ASP 515 HA -0.01 0.23 0.91 -0.75 4.63 5.02 2djiA1 ASP 515 HB2 -0.01 -0.02 0.09 -0.04 2.71 2.73 2djiA1 ASP 515 HB3 -0.00 0.00 0.13 -0.04 2.70 2.79 2djiA1 MET 516 H -0.01 0.39 -0.07 -0.55 8.47 8.23 2djiA1 MET 516 HA -0.03 -0.04 0.32 -0.75 4.52 4.02 2djiA1 MET 516 HB2 -0.02 -0.02 0.09 -0.04 2.15 2.16 2djiA1 MET 516 HB3 -0.02 0.16 0.09 -0.04 2.03 2.22 2djiA1 MET 516 HG2 -0.02 0.11 -0.25 -0.04 2.63 2.42 2djiA1 MET 516 HG3 -0.02 0.01 -0.15 -0.04 2.56 2.36 2djiA1 MET 516 HE3 -0.06 -0.01 -0.05 -0.04 2.10 1.95 2djiA1 ASP 517 H -0.00 0.23 -0.15 -0.55 8.40 7.94 2djiA1 ASP 517 HA 0.04 0.11 0.39 -0.75 4.63 4.42 2djiA1 ASP 517 HB2 0.04 0.08 0.07 -0.04 2.71 2.86 2djiA1 ASP 517 HB3 0.03 -0.02 0.05 -0.04 2.70 2.72 2djiA1 ARG 518 H -0.01 0.15 -0.19 -0.55 8.46 7.86 2djiA1 ARG 518 HA -0.03 0.09 0.41 -0.75 4.34 4.05 2djiA1 ARG 518 HB2 -0.00 0.03 0.10 -0.04 1.90 1.99 2djiA1 ARG 518 HB3 -0.01 0.05 0.12 -0.04 1.80 1.91 2djiA1 ARG 518 HG2 -0.01 -0.02 -0.20 -0.04 1.67 1.39 2djiA1 ARG 518 HG3 -0.01 0.02 0.04 -0.04 1.67 1.67 2djiA1 ARG 518 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 2djiA1 ARG 518 HD3 0.00 -0.02 0.00 -0.04 3.22 3.17 2djiA1 VAL 519 H -0.06 0.48 -0.14 -0.55 8.24 7.97 2djiA1 VAL 519 HA -0.10 0.02 0.40 -0.75 4.13 3.69 2djiA1 VAL 519 HB -0.07 0.09 0.07 -0.04 2.12 2.17 2djiA1 VAL 519 HG13 -0.11 -0.02 -0.24 -0.04 0.97 0.55 2djiA1 VAL 519 HG23 0.02 0.02 0.02 -0.04 0.95 0.96 2djiA1 MET 520 H -0.16 0.63 -0.15 -0.55 8.47 8.24 2djiA1 MET 520 HA -0.23 -0.04 0.36 -0.75 4.52 3.85 2djiA1 MET 520 HB2 -0.09 -0.03 0.04 -0.04 2.15 2.03 2djiA1 MET 520 HB3 -0.28 0.15 0.08 -0.04 2.03 1.93 2djiA1 MET 520 HG2 0.08 0.07 -0.34 -0.04 2.63 2.41 2djiA1 MET 520 HG3 -0.18 0.04 -0.24 -0.04 2.56 2.15 2djiA1 MET 520 HE3 0.06 -0.02 -0.12 -0.04 2.10 1.98 2djiA1 ALA 521 H -0.34 0.51 -0.21 -0.55 8.40 7.81 2djiA1 ALA 521 HA -0.40 0.07 0.41 -0.75 4.34 3.67 2djiA1 ALA 521 HB3 -0.09 0.03 0.11 -0.04 1.41 1.41 2djiA1 GLU 522 H -0.20 0.56 -0.11 -0.55 8.60 8.30 2djiA1 GLU 522 HA -0.07 0.03 0.43 -0.75 4.29 3.93 2djiA1 GLU 522 HB2 -0.19 0.05 0.09 -0.04 2.09 2.00 2djiA1 GLU 522 HB3 0.13 -0.04 0.01 -0.04 1.99 2.05 2djiA1 GLU 522 HG2 -0.00 -0.04 0.01 -0.04 2.34 2.27 2djiA1 GLU 522 HG3 -0.05 0.41 0.10 -0.04 2.34 2.75 2djiA1 ALA 523 H -0.57 0.58 -0.18 -0.55 8.40 7.70 2djiA1 ALA 523 HA -0.69 -0.00 0.35 -0.75 4.34 3.25 2djiA1 ALA 523 HB3 -0.58 0.00 0.01 -0.04 1.41 0.80 2djiA1 VAL 524 H -0.24 0.61 -0.18 -0.55 8.24 7.88 2djiA1 VAL 524 HA -0.22 0.02 0.40 -0.75 4.13 3.58 2djiA1 VAL 524 HB -0.08 0.10 0.13 -0.04 2.12 2.23 2djiA1 VAL 524 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.83 2djiA1 VAL 524 HG23 -0.02 0.04 -0.03 -0.04 0.95 0.90 2djiA1 ALA 525 H -0.10 0.53 -0.13 -0.55 8.40 8.15 2djiA1 ALA 525 HA -0.02 0.04 0.41 -0.75 4.34 4.01 2djiA1 ALA 525 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 2djiA1 ALA 526 H -0.05 0.51 -0.30 -0.55 8.40 8.02 2djiA1 ALA 526 HA -0.04 0.02 0.39 -0.75 4.34 3.95 2djiA1 ALA 526 HB3 0.06 0.02 0.04 -0.04 1.41 1.48 2djiA1 ASN 527 H -0.07 0.42 -0.25 -0.55 8.53 8.08 2djiA1 ASN 527 HA -0.01 0.37 0.47 -0.75 4.76 4.83 2djiA1 ASN 527 HB2 -0.18 -0.06 0.04 -0.04 2.88 2.64 2djiA1 ASN 527 HB3 -0.18 0.10 0.11 -0.04 2.79 2.78 2djiA1 ASN 527 HD21 -0.15 0.06 -0.67 -0.04 7.03 6.23 2djiA1 ASN 527 HD22 -0.10 0.22 -0.06 -0.04 7.74 7.75 2djiA1 LYS 528 H -0.04 0.42 -0.29 -0.55 8.42 7.95 2djiA1 LYS 528 HA -0.03 0.09 0.50 -0.75 4.32 4.13 2djiA1 LYS 528 HB2 -0.01 0.08 0.14 -0.04 1.87 2.04 2djiA1 LYS 528 HB3 -0.01 -0.07 0.10 -0.04 1.79 1.78 2djiA1 LYS 528 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.40 2djiA1 LYS 528 HG3 -0.05 0.06 -0.00 -0.04 1.46 1.43 2djiA1 LYS 528 HD2 -0.01 -0.02 -0.11 -0.04 1.69 1.51 2djiA1 LYS 528 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.58 2djiA1 LYS 528 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2djiA1 LYS 528 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 2djiA1 ALA 529 H 0.04 0.27 -0.66 -0.55 8.40 7.51 2djiA1 ALA 529 HA 0.05 0.08 0.67 -0.75 4.34 4.39 2djiA1 ALA 529 HB3 0.09 0.00 0.13 -0.04 1.41 1.59 2djiA1 GLY 530 H 0.03 0.34 -0.59 -0.55 8.43 7.67 2djiA1 GLY 530 HA2 -0.02 0.08 0.26 -0.51 4.01 3.82 2djiA1 GLY 530 HA3 -0.04 0.05 0.51 -0.51 4.01 4.03 2djiA1 HIS 531 H 0.19 0.35 -0.06 -0.55 8.41 8.34 2djiA1 HIS 531 HA -0.02 0.17 0.83 -0.75 4.63 4.86 2djiA1 HIS 531 HB2 0.00 0.05 -0.14 -0.04 3.26 3.13 2djiA1 HIS 531 HB3 0.00 -0.02 -0.07 -0.04 3.20 3.06 2djiA1 HIS 531 HD2 -0.02 0.00 -0.07 -0.04 6.97 6.84 2djiA1 HIS 531 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.66 2djiA1 THR 532 H 0.03 0.17 0.19 -0.55 8.28 8.13 2djiA1 THR 532 HA -0.01 0.12 0.79 -0.75 4.39 4.54 2djiA1 THR 532 HB 0.02 -0.02 0.09 -0.04 4.32 4.37 2djiA1 THR 532 HG23 0.03 -0.02 -0.08 -0.04 1.22 1.11 2djiA1 VAL 533 H -0.03 0.62 0.42 -0.55 8.24 8.70 2djiA1 VAL 533 HA 0.09 0.25 1.15 -0.75 4.13 4.86 2djiA1 VAL 533 HB 0.18 -0.05 0.02 -0.04 2.12 2.23 2djiA1 VAL 533 HG13 0.08 0.09 -0.28 -0.04 0.97 0.83 2djiA1 VAL 533 HG23 -0.12 0.01 -0.01 -0.04 0.95 0.78 2djiA1 VAL 534 H 0.12 0.68 0.32 -0.55 8.24 8.81 2djiA1 VAL 534 HA -0.04 0.23 0.96 -0.75 4.13 4.52 2djiA1 VAL 534 HB 0.05 -0.04 0.08 -0.04 2.12 2.17 2djiA1 VAL 534 HG13 -0.11 -0.04 -0.25 -0.04 0.97 0.53 2djiA1 VAL 534 HG23 0.11 0.01 -0.22 -0.04 0.95 0.81 2djiA1 ILE 535 H -0.09 0.80 0.30 -0.55 8.25 8.70 2djiA1 ILE 535 HA 0.09 0.13 0.91 -0.75 4.18 4.56 2djiA1 ILE 535 HB -0.11 -0.09 0.22 -0.04 1.89 1.87 2djiA1 ILE 535 HG12 -0.16 0.03 -0.16 -0.04 1.49 1.16 2djiA1 ILE 535 HG13 -0.08 0.06 -0.16 -0.04 1.21 0.99 2djiA1 ILE 535 HG23 -0.06 -0.01 -0.24 -0.04 0.93 0.58 2djiA1 ILE 535 HD13 -0.11 0.01 -0.13 -0.04 0.88 0.60 2djiA1 ASP 536 H 0.03 0.84 0.28 -0.55 8.40 9.00 2djiA1 ASP 536 HA -0.05 0.06 0.68 -0.75 4.63 4.57 2djiA1 ASP 536 HB2 0.08 -0.08 0.09 -0.04 2.71 2.75 2djiA1 ASP 536 HB3 0.05 0.03 0.37 -0.04 2.70 3.10 2djiA1 CYS 537 H -0.08 0.79 0.37 -0.55 8.50 9.04 2djiA1 CYS 537 HA 0.01 0.18 0.79 -0.75 4.58 4.81 2djiA1 CYS 537 HB2 0.01 -0.00 0.20 -0.04 2.97 3.14 2djiA1 CYS 537 HB3 0.08 -0.02 -0.07 -0.04 2.97 2.92 2djiA1 LYS 538 H 0.03 0.60 0.33 -0.55 8.42 8.83 2djiA1 LYS 538 HA 0.07 0.11 0.73 -0.75 4.32 4.48 2djiA1 LYS 538 HB2 0.02 -0.04 0.28 -0.04 1.87 2.09 2djiA1 LYS 538 HB3 0.03 0.04 0.11 -0.04 1.79 1.92 2djiA1 LYS 538 HG2 0.03 0.04 0.02 -0.04 1.46 1.52 2djiA1 LYS 538 HG3 0.02 -0.02 -0.00 -0.04 1.46 1.41 2djiA1 LYS 538 HD2 0.04 0.04 -0.02 -0.04 1.69 1.72 2djiA1 LYS 538 HD3 0.08 -0.06 -0.13 -0.04 1.68 1.53 2djiA1 LYS 538 HE2 0.03 -0.05 -0.02 -0.04 2.99 2.90 2djiA1 LYS 538 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.93 2djiA1 ILE 539 H 0.09 0.38 0.35 -0.55 8.25 8.52 2djiA1 ILE 539 HA 0.01 0.31 0.81 -0.75 4.18 4.56 2djiA1 ILE 539 HB -0.02 -0.14 0.10 -0.04 1.89 1.80 2djiA1 ILE 539 HG12 0.15 0.03 0.02 -0.04 1.49 1.65 2djiA1 ILE 539 HG13 0.07 0.20 -0.18 -0.04 1.21 1.25 2djiA1 ILE 539 HG23 0.12 -0.01 -0.40 -0.04 0.93 0.60 2djiA1 ILE 539 HD13 0.07 -0.05 -0.06 -0.04 0.88 0.79 2djiA1 THR 540 H -0.06 0.23 0.29 -0.55 8.28 8.20 2djiA1 THR 540 HA -0.02 0.13 0.52 -0.75 4.39 4.27 2djiA1 THR 540 HB -0.04 -0.09 0.21 -0.04 4.32 4.36 2djiA1 THR 540 HG23 -0.05 0.11 -0.02 -0.04 1.22 1.22 2djiA1 GLN 541 H -0.02 0.15 0.17 -0.55 8.47 8.22 2djiA1 GLN 541 HA 0.00 0.13 0.57 -0.75 4.36 4.30 2djiA1 GLN 541 HB2 -0.03 0.03 0.10 -0.04 2.15 2.22 2djiA1 GLN 541 HB3 -0.02 0.00 0.07 -0.04 2.02 2.03 2djiA1 GLN 541 HG2 -0.01 0.01 0.06 -0.04 2.40 2.42 2djiA1 GLN 541 HG3 -0.03 -0.03 0.07 -0.04 2.39 2.37 2djiA1 GLN 541 HE21 -0.03 0.01 -0.01 -0.04 6.97 6.89 2djiA1 GLN 541 HE22 -0.03 -0.02 -0.02 -0.04 7.69 7.58 2djiA1 ASP 542 H -0.03 -0.08 -0.31 -0.55 8.40 7.44 2djiA1 ASP 542 HA 0.03 0.07 0.36 -0.75 4.63 4.34 2djiA1 ASP 542 HB2 -0.15 -0.14 0.01 -0.04 2.71 2.40 2djiA1 ASP 542 HB3 0.00 0.14 -0.08 -0.04 2.70 2.72 2djiA1 ARG 543 H 0.16 0.19 0.16 -0.55 8.46 8.41 2djiA1 ARG 543 HA 0.23 0.06 0.76 -0.75 4.34 4.64 2djiA1 ARG 543 HB2 0.14 -0.04 -0.00 -0.04 1.90 1.95 2djiA1 ARG 543 HB3 0.23 0.00 0.08 -0.04 1.80 2.08 2djiA1 ARG 543 HG2 0.21 0.32 -0.41 -0.04 1.67 1.75 2djiA1 ARG 543 HG3 0.13 -0.13 -0.05 -0.04 1.67 1.58 2djiA1 ARG 543 HD2 0.12 -0.08 -0.01 -0.04 3.22 3.21 2djiA1 ARG 543 HD3 0.27 -0.00 -0.05 -0.04 3.22 3.39 2djiA1 PRO 544 HA 0.48 0.02 0.43 -0.51 4.44 4.87 2djiA1 PRO 544 HB2 0.22 0.17 -0.02 -0.04 2.28 2.60 2djiA1 PRO 544 HB3 0.35 -0.03 0.05 -0.04 2.02 2.35 2djiA1 PRO 544 HG2 0.13 0.06 0.00 -0.04 2.03 2.18 2djiA1 PRO 544 HG3 0.04 -0.01 -0.03 -0.04 2.03 1.99 2djiA1 PRO 544 HD2 0.15 0.01 0.14 -0.04 3.68 3.94 2djiA1 PRO 544 HD3 0.13 0.07 0.07 -0.04 3.65 3.88 2djiA1 ILE 545 H 0.22 0.08 0.15 -0.55 8.25 8.14 2djiA1 ILE 545 HA -1.07 0.11 0.33 -0.75 4.18 2.79 2djiA1 ILE 545 HB 0.00 0.07 0.13 -0.04 1.89 2.05 2djiA1 ILE 545 HG12 -0.16 -0.01 -0.39 -0.04 1.49 0.89 2djiA1 ILE 545 HG13 -0.97 0.04 -0.00 -0.04 1.21 0.23 2djiA1 ILE 545 HG23 0.29 -0.03 -0.01 -0.04 0.93 1.14 2djiA1 ILE 545 HD13 -0.15 -0.01 -0.09 -0.04 0.88 0.59 2djiA1 PRO 546 HA -0.06 0.06 0.53 -0.51 4.44 4.46 2djiA1 PRO 546 HB2 0.03 0.06 0.19 -0.04 2.28 2.51 2djiA1 PRO 546 HB3 -0.04 -0.02 0.07 -0.04 2.02 1.99 2djiA1 PRO 546 HG2 0.01 0.05 0.06 -0.04 2.03 2.11 2djiA1 PRO 546 HG3 -0.07 0.09 0.02 -0.04 2.03 2.03 2djiA1 PRO 546 HD2 -0.80 0.08 0.16 -0.04 3.68 3.08 2djiA1 PRO 546 HD3 -1.33 0.16 0.13 -0.04 3.65 2.57 2djiA1 VAL 547 H -0.02 0.37 0.11 -0.55 8.24 8.15 2djiA1 VAL 547 HA 0.01 0.09 0.29 -0.75 4.13 3.76 2djiA1 VAL 547 HB -0.13 0.01 -0.26 -0.04 2.12 1.69 2djiA1 VAL 547 HG13 -0.07 0.01 -0.16 -0.04 0.97 0.72 2djiA1 VAL 547 HG23 -0.04 0.04 -0.34 -0.04 0.95 0.56 2djiA1 GLU 548 H -0.09 0.04 -0.47 -0.55 8.60 7.54 2djiA1 GLU 548 HA -0.02 0.13 0.48 -0.75 4.29 4.13 2djiA1 GLU 548 HB2 -0.03 0.05 0.02 -0.04 2.09 2.08 2djiA1 GLU 548 HB3 -0.38 -0.12 -0.19 -0.04 1.99 1.26 2djiA1 GLU 548 HG2 -0.05 0.12 -0.40 -0.04 2.34 1.97 2djiA1 GLU 548 HG3 -0.14 0.01 -0.10 -0.04 2.34 2.07 2djiA1 THR 549 H -0.02 0.24 -0.57 -0.55 8.28 7.37 2djiA1 THR 549 HA 0.02 0.19 0.65 -0.75 4.39 4.50 2djiA1 THR 549 HB -0.02 0.01 0.01 -0.04 4.32 4.28 2djiA1 THR 549 HG23 0.04 -0.01 -0.25 -0.04 1.22 0.96 2djiA1 LEU 550 H -0.04 0.21 -0.21 -0.55 8.37 7.79 2djiA1 LEU 550 HA -0.25 0.16 0.51 -0.75 4.35 4.01 2djiA1 LEU 550 HB2 -0.01 -0.02 0.12 -0.04 1.64 1.69 2djiA1 LEU 550 HB3 -0.04 -0.07 -0.06 -0.04 1.64 1.43 2djiA1 LEU 550 HG -0.01 0.16 -0.10 -0.04 1.64 1.64 2djiA1 LEU 550 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.88 2djiA1 LEU 550 HD23 0.06 0.01 -0.10 -0.04 0.89 0.82 2djiA1 LYS 551 H -1.77 0.31 0.06 -0.55 8.42 6.47 2djiA1 LYS 551 HA -1.24 0.09 0.55 -0.75 4.32 2.97 2djiA1 LYS 551 HB2 -1.06 0.03 0.13 -0.04 1.87 0.93 2djiA1 LYS 551 HB3 -0.63 -0.08 -0.09 -0.04 1.79 0.94 2djiA1 LYS 551 HG2 -1.66 0.00 -0.18 -0.04 1.46 -0.41 2djiA1 LYS 551 HG3 -0.86 0.20 -0.10 -0.04 1.46 0.65 2djiA1 LYS 551 HD2 -0.11 0.02 0.01 -0.04 1.69 1.56 2djiA1 LYS 551 HD3 -0.21 -0.10 -0.04 -0.04 1.68 1.29 2djiA1 LYS 551 HE2 -0.06 -0.01 -0.05 -0.04 2.99 2.84 2djiA1 LYS 551 HE3 -0.09 0.08 -0.02 -0.04 2.99 2.92 2djiA1 LEU 552 H -0.13 0.18 -0.13 -0.55 8.37 7.74 2djiA1 LEU 552 HA -0.01 0.24 0.82 -0.75 4.35 4.64 2djiA1 LEU 552 HB2 0.01 -0.08 -0.13 -0.04 1.64 1.40 2djiA1 LEU 552 HB3 0.03 0.07 -0.12 -0.04 1.64 1.58 2djiA1 LEU 552 HG -0.01 -0.14 -0.60 -0.04 1.64 0.85 2djiA1 LEU 552 HD13 0.10 -0.00 -0.28 -0.04 0.93 0.70 2djiA1 LEU 552 HD23 0.16 0.09 -0.08 -0.04 0.89 1.01 2djiA1 ASP 553 H 0.07 0.10 0.12 -0.55 8.40 8.14 2djiA1 ASP 553 HA 0.02 0.13 0.63 -0.75 4.63 4.65 2djiA1 ASP 553 HB2 0.05 0.02 0.14 -0.04 2.71 2.88 2djiA1 ASP 553 HB3 0.07 0.03 0.16 -0.04 2.70 2.92 2djiA1 SER 554 H 0.01 0.22 0.21 -0.55 8.46 8.35 2djiA1 SER 554 HA 0.04 0.23 0.37 -0.75 4.49 4.38 2djiA1 SER 554 HB2 0.00 0.01 0.14 -0.04 3.95 4.06 2djiA1 SER 554 HB3 0.01 0.06 0.12 -0.04 3.93 4.07 2djiA1 LYS 555 H -0.01 -0.03 -0.57 -0.55 8.42 7.25 2djiA1 LYS 555 HA -0.03 0.23 0.79 -0.75 4.32 4.56 2djiA1 LYS 555 HB2 -0.06 -0.06 -0.05 -0.04 1.87 1.66 2djiA1 LYS 555 HB3 -0.06 0.03 0.05 -0.04 1.79 1.77 2djiA1 LYS 555 HG2 -0.03 0.07 -0.06 -0.04 1.46 1.39 2djiA1 LYS 555 HG3 -0.03 -0.08 -0.16 -0.04 1.46 1.15 2djiA1 LYS 555 HD2 -0.06 -0.02 -0.08 -0.04 1.69 1.49 2djiA1 LYS 555 HD3 -0.05 0.02 -0.08 -0.04 1.68 1.52 2djiA1 LYS 555 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 2djiA1 LYS 555 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.84 2djiA1 LEU 556 H -0.00 0.34 -0.11 -0.55 8.37 8.06 2djiA1 LEU 556 HA -0.19 0.23 0.90 -0.75 4.35 4.54 2djiA1 LEU 556 HB2 0.10 -0.02 0.09 -0.04 1.64 1.77 2djiA1 LEU 556 HB3 -0.28 0.04 0.06 -0.04 1.64 1.42 2djiA1 LEU 556 HG -0.05 -0.16 -0.23 -0.04 1.64 1.17 2djiA1 LEU 556 HD13 0.10 -0.01 0.00 -0.04 0.93 0.98 2djiA1 LEU 556 HD23 -0.07 0.06 -0.01 -0.04 0.89 0.84 2djiA1 TYR 557 H 0.06 0.29 0.11 -0.55 8.29 8.20 2djiA1 TYR 557 HA -0.01 0.16 0.69 -0.75 4.56 4.65 2djiA1 TYR 557 HB2 -0.05 -0.00 -0.19 -0.04 3.06 2.78 2djiA1 TYR 557 HB3 -0.03 -0.09 -0.01 -0.04 2.98 2.81 2djiA1 TYR 557 HD2 -0.04 -0.09 -0.07 -0.04 7.15 6.91 2djiA1 TYR 557 HE2 -0.03 0.02 -0.07 -0.04 6.85 6.73 2djiA1 SER 558 H 0.13 0.11 0.10 -0.55 8.46 8.25 2djiA1 SER 558 HA 0.04 0.23 0.49 -0.75 4.49 4.50 2djiA1 SER 558 HB2 0.03 -0.01 0.16 -0.04 3.95 4.09 2djiA1 SER 558 HB3 0.04 0.14 0.11 -0.04 3.93 4.18 2djiA1 GLU 559 H 0.03 0.21 0.19 -0.55 8.60 8.48 2djiA1 GLU 559 HA 0.03 0.15 0.41 -0.75 4.29 4.13 2djiA1 GLU 559 HB2 0.02 0.08 0.16 -0.04 2.09 2.31 2djiA1 GLU 559 HB3 0.02 -0.05 0.14 -0.04 1.99 2.07 2djiA1 GLU 559 HG2 0.02 -0.02 -0.15 -0.04 2.34 2.15 2djiA1 GLU 559 HG3 0.02 0.04 0.06 -0.04 2.34 2.42 2djiA1 ASP 560 H 0.03 0.08 -0.11 -0.55 8.40 7.85 2djiA1 ASP 560 HA 0.03 0.11 0.41 -0.75 4.63 4.43 2djiA1 ASP 560 HB2 0.03 -0.03 0.05 -0.04 2.71 2.72 2djiA1 ASP 560 HB3 0.03 0.07 -0.01 -0.04 2.70 2.75 2djiA1 GLU 561 H 0.06 0.03 -0.32 -0.55 8.60 7.82 2djiA1 GLU 561 HA 0.06 0.08 0.42 -0.75 4.29 4.10 2djiA1 GLU 561 HB2 0.11 0.05 0.07 -0.04 2.09 2.28 2djiA1 GLU 561 HB3 0.04 0.07 -0.02 -0.04 1.99 2.04 2djiA1 GLU 561 HG2 0.08 0.08 0.02 -0.04 2.34 2.48 2djiA1 GLU 561 HG3 0.08 -0.11 0.04 -0.04 2.34 2.31 2djiA1 ILE 562 H 0.05 0.51 -0.22 -0.55 8.25 8.04 2djiA1 ILE 562 HA 0.03 0.29 0.41 -0.75 4.18 4.15 2djiA1 ILE 562 HB 0.04 0.02 0.07 -0.04 1.89 1.98 2djiA1 ILE 562 HG12 0.00 -0.04 -0.52 -0.04 1.49 0.90 2djiA1 ILE 562 HG13 0.06 0.14 -0.25 -0.04 1.21 1.11 2djiA1 ILE 562 HG23 0.04 0.02 -0.04 -0.04 0.93 0.91 2djiA1 ILE 562 HD13 0.05 0.03 -0.38 -0.04 0.88 0.53 2djiA1 LYS 563 H 0.05 0.55 -0.14 -0.55 8.42 8.32 2djiA1 LYS 563 HA 0.04 0.03 0.38 -0.75 4.32 4.01 2djiA1 LYS 563 HB2 0.03 0.07 0.19 -0.04 1.87 2.12 2djiA1 LYS 563 HB3 0.02 -0.05 0.01 -0.04 1.79 1.73 2djiA1 LYS 563 HG2 0.03 0.26 0.13 -0.04 1.46 1.83 2djiA1 LYS 563 HG3 0.02 -0.11 -0.04 -0.04 1.46 1.29 2djiA1 LYS 563 HD2 0.02 -0.02 0.01 -0.04 1.69 1.65 2djiA1 LYS 563 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 2djiA1 LYS 563 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 2djiA1 LYS 563 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 2djiA1 ALA 564 H 0.05 0.58 -0.11 -0.55 8.40 8.37 2djiA1 ALA 564 HA 0.02 -0.02 0.44 -0.75 4.34 4.02 2djiA1 ALA 564 HB3 0.04 0.01 0.11 -0.04 1.41 1.54 2djiA1 TYR 565 H 0.18 0.63 -0.15 -0.55 8.29 8.40 2djiA1 TYR 565 HA 0.09 -0.01 0.46 -0.75 4.56 4.34 2djiA1 TYR 565 HB2 -0.00 0.04 0.18 -0.04 3.06 3.23 2djiA1 TYR 565 HB3 0.00 0.19 0.24 -0.04 2.98 3.38 2djiA1 TYR 565 HD2 0.06 0.06 -0.05 -0.04 7.15 7.18 2djiA1 TYR 565 HE2 -0.08 0.04 -0.03 -0.04 6.85 6.75 2djiA1 LYS 566 H 0.15 0.76 -0.06 -0.55 8.42 8.72 2djiA1 LYS 566 HA 0.02 -0.04 0.27 -0.75 4.32 3.81 2djiA1 LYS 566 HB2 0.05 0.12 0.12 -0.04 1.87 2.12 2djiA1 LYS 566 HB3 0.03 -0.16 -0.18 -0.04 1.79 1.44 2djiA1 LYS 566 HG2 0.08 0.08 -0.14 -0.04 1.46 1.45 2djiA1 LYS 566 HG3 0.13 0.18 0.05 -0.04 1.46 1.78 2djiA1 LYS 566 HD2 0.04 -0.08 -0.05 -0.04 1.69 1.56 2djiA1 LYS 566 HD3 0.03 -0.09 0.04 -0.04 1.68 1.61 2djiA1 LYS 566 HE2 0.04 0.18 0.05 -0.04 2.99 3.22 2djiA1 LYS 566 HE3 0.05 -0.08 0.02 -0.04 2.99 2.94 2djiA1 GLU 567 H 0.01 0.57 -0.18 -0.55 8.60 8.46 2djiA1 GLU 567 HA -0.03 -0.02 0.43 -0.75 4.29 3.93 2djiA1 GLU 567 HB2 -0.01 0.04 0.12 -0.04 2.09 2.21 2djiA1 GLU 567 HB3 -0.03 0.08 0.18 -0.04 1.99 2.17 2djiA1 GLU 567 HG2 -0.03 -0.04 -0.01 -0.04 2.34 2.23 2djiA1 GLU 567 HG3 -0.05 0.00 -0.17 -0.04 2.34 2.08 2djiA1 ARG 568 H -0.13 0.64 -0.05 -0.55 8.46 8.37 2djiA1 ARG 568 HA -0.21 -0.00 0.45 -0.75 4.34 3.82 2djiA1 ARG 568 HB2 -0.25 -0.01 0.15 -0.04 1.90 1.75 2djiA1 ARG 568 HB3 -0.59 0.10 0.17 -0.04 1.80 1.44 2djiA1 ARG 568 HG2 -1.22 0.01 -0.19 -0.04 1.67 0.23 2djiA1 ARG 568 HG3 -0.36 -0.08 0.08 -0.04 1.67 1.26 2djiA1 ARG 568 HD2 -0.19 -0.02 0.01 -0.04 3.22 2.98 2djiA1 ARG 568 HD3 -0.41 0.04 -0.01 -0.04 3.22 2.79 2djiA1 TYR 569 H -0.20 0.47 -0.17 -0.55 8.29 7.84 2djiA1 TYR 569 HA -0.01 0.18 0.87 -0.75 4.56 4.84 2djiA1 TYR 569 HB2 -0.34 0.08 0.08 -0.04 3.06 2.84 2djiA1 TYR 569 HB3 -0.05 -0.08 0.16 -0.04 2.98 2.97 2djiA1 TYR 569 HD2 -0.43 0.11 0.03 -0.04 7.15 6.82 2djiA1 TYR 569 HE2 -0.01 -0.00 -0.07 -0.04 6.85 6.72 2djiA1 GLU 570 H -0.02 0.34 -0.37 -0.55 8.60 7.99 2djiA1 GLU 570 HA 0.01 0.01 0.35 -0.75 4.29 3.91 2djiA1 GLU 570 HB2 0.02 0.14 0.06 -0.04 2.09 2.28 2djiA1 GLU 570 HB3 -0.02 -0.06 0.18 -0.04 1.99 2.05 2djiA1 GLU 570 HG2 -0.03 0.02 0.00 -0.04 2.34 2.29 2djiA1 GLU 570 HG3 -0.00 0.01 -0.34 -0.04 2.34 1.97 2djiA1 ALA 571 H 0.02 0.42 -0.18 -0.55 8.40 8.12 2djiA1 ALA 571 HA -0.02 0.19 0.85 -0.75 4.34 4.61 2djiA1 ALA 571 HB3 -0.22 0.02 0.01 -0.04 1.41 1.17 2djiA1 ALA 572 H 0.02 0.18 -0.29 -0.55 8.40 7.77 2djiA1 ALA 572 HA 0.02 0.06 0.34 -0.75 4.34 4.00 2djiA1 ALA 572 HB3 0.01 0.00 0.01 -0.04 1.41 1.40 2djiA1 ASN 573 H 0.03 0.07 -0.30 -0.55 8.53 7.78 2djiA1 ASN 573 HA 0.02 0.18 0.60 -0.75 4.76 4.81 2djiA1 ASN 573 HB2 0.04 0.01 -0.01 -0.04 2.88 2.88 2djiA1 ASN 573 HB3 0.04 0.01 0.08 -0.04 2.79 2.88 2djiA1 ASN 573 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.94 2djiA1 ASN 573 HD22 0.01 0.04 -0.03 -0.04 7.74 7.72 2djiA1 LEU 574 H -0.02 0.38 -0.36 -0.55 8.37 7.83 2djiA1 LEU 574 HA 0.05 0.04 0.49 -0.75 4.35 4.18 2djiA1 LEU 574 HB2 -0.04 0.14 0.07 -0.04 1.64 1.78 2djiA1 LEU 574 HB3 0.04 -0.06 -0.11 -0.04 1.64 1.47 2djiA1 LEU 574 HG -0.45 -0.04 0.00 -0.04 1.64 1.11 2djiA1 LEU 574 HD13 -0.38 -0.01 -0.04 -0.04 0.93 0.46 2djiA1 LEU 574 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 2djiA1 VAL 575 H 0.14 0.15 0.13 -0.55 8.24 8.11 2djiA1 VAL 575 HA -0.01 0.23 0.84 -0.75 4.13 4.44 2djiA1 VAL 575 HB 0.07 -0.03 0.07 -0.04 2.12 2.19 2djiA1 VAL 575 HG13 -0.43 0.02 -0.15 -0.04 0.97 0.36 2djiA1 VAL 575 HG23 0.00 0.07 -0.13 -0.04 0.95 0.85 2djiA1 PRO 576 HA 0.10 0.06 0.40 -0.51 4.44 4.48 2djiA1 PRO 576 HB2 0.03 -0.11 -0.01 -0.04 2.28 2.15 2djiA1 PRO 576 HB3 0.04 -0.01 -0.12 -0.04 2.02 1.88 2djiA1 PRO 576 HG2 -0.06 -0.08 0.08 -0.04 2.03 1.93 2djiA1 PRO 576 HG3 -0.01 0.08 -0.00 -0.04 2.03 2.05 2djiA1 PRO 576 HD2 -0.05 0.15 0.19 -0.04 3.68 3.93 2djiA1 PRO 576 HD3 0.00 0.26 0.05 -0.04 3.65 3.92 2djiA1 PHE 577 H 0.26 0.18 0.16 -0.55 8.34 8.38 2djiA1 PHE 577 HA 0.19 0.13 0.35 -0.75 4.62 4.53 2djiA1 PHE 577 HB2 0.06 0.06 0.12 -0.04 3.15 3.35 2djiA1 PHE 577 HB3 0.08 -0.02 0.06 -0.04 3.06 3.14 2djiA1 PHE 577 HD2 0.13 0.02 -0.07 -0.04 7.28 7.32 2djiA1 PHE 577 HE2 0.05 0.08 -0.30 -0.04 7.38 7.16 2djiA1 PHE 577 HZ -0.46 0.10 -0.10 -0.04 7.32 6.81 2djiA1 ARG 578 H 0.05 0.06 -0.26 -0.55 8.46 7.76 2djiA1 ARG 578 HA -0.21 0.08 0.32 -0.75 4.34 3.78 2djiA1 ARG 578 HB2 -0.07 0.01 0.08 -0.04 1.90 1.88 2djiA1 ARG 578 HB3 -0.06 -0.03 0.01 -0.04 1.80 1.68 2djiA1 ARG 578 HG2 -0.08 0.05 -0.15 -0.04 1.67 1.44 2djiA1 ARG 578 HG3 -0.10 -0.02 0.08 -0.04 1.67 1.58 2djiA1 ARG 578 HD2 -0.09 0.09 0.01 -0.04 3.22 3.19 2djiA1 ARG 578 HD3 -0.13 -0.01 0.03 -0.04 3.22 3.07 2djiA1 GLU 579 H -0.11 0.38 -0.32 -0.55 8.60 8.01 2djiA1 GLU 579 HA -0.12 0.04 0.40 -0.75 4.29 3.86 2djiA1 GLU 579 HB2 -0.35 0.20 0.04 -0.04 2.09 1.93 2djiA1 GLU 579 HB3 -0.27 0.02 -0.05 -0.04 1.99 1.64 2djiA1 GLU 579 HG2 -0.10 -0.02 0.02 -0.04 2.34 2.19 2djiA1 GLU 579 HG3 -0.11 -0.08 0.04 -0.04 2.34 2.15 2djiA1 TYR 580 H -0.13 0.28 -0.19 -0.55 8.29 7.70 2djiA1 TYR 580 HA -0.02 0.06 0.47 -0.75 4.56 4.31 2djiA1 TYR 580 HB2 0.09 0.08 0.12 -0.04 3.06 3.31 2djiA1 TYR 580 HB3 0.03 0.04 0.08 -0.04 2.98 3.09 2djiA1 TYR 580 HD2 0.09 -0.02 -0.05 -0.04 7.15 7.14 2djiA1 TYR 580 HE2 0.04 0.01 -0.05 -0.04 6.85 6.82 2djiA1 LEU 581 H -0.23 0.41 -0.19 -0.55 8.37 7.81 2djiA1 LEU 581 HA -0.10 0.06 0.37 -0.75 4.35 3.93 2djiA1 LEU 581 HB2 -0.25 0.04 0.05 -0.04 1.64 1.45 2djiA1 LEU 581 HB3 -0.11 -0.02 -0.29 -0.04 1.64 1.17 2djiA1 LEU 581 HG -1.45 0.04 -0.13 -0.04 1.64 0.06 2djiA1 LEU 581 HD13 -0.22 -0.01 -0.17 -0.04 0.93 0.48 2djiA1 LEU 581 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 2djiA1 GLU 582 H -0.09 0.57 -0.06 -0.55 8.60 8.47 2djiA1 GLU 582 HA -0.02 0.35 0.47 -0.75 4.29 4.33 2djiA1 GLU 582 HB2 -0.05 0.03 0.13 -0.04 2.09 2.16 2djiA1 GLU 582 HB3 -0.03 -0.06 0.07 -0.04 1.99 1.93 2djiA1 GLU 582 HG2 -0.04 0.12 0.13 -0.04 2.34 2.51 2djiA1 GLU 582 HG3 -0.07 0.12 0.13 -0.04 2.34 2.48 2djiA1 ALA 583 H -0.01 0.35 -0.42 -0.55 8.40 7.78 2djiA1 ALA 583 HA 0.01 0.01 0.43 -0.75 4.34 4.04 2djiA1 ALA 583 HB3 0.05 0.03 0.10 -0.04 1.41 1.56 2djiA1 GLU 584 H 0.03 0.38 -0.45 -0.55 8.60 8.01 2djiA1 GLU 584 HA 0.04 0.14 0.82 -0.75 4.29 4.53 2djiA1 GLU 584 HB2 0.06 0.07 0.13 -0.04 2.09 2.31 2djiA1 GLU 584 HB3 0.07 -0.14 0.24 -0.04 1.99 2.12 2djiA1 GLU 584 HG2 0.06 0.26 0.03 -0.04 2.34 2.66 2djiA1 GLU 584 HG3 0.06 -0.06 0.04 -0.04 2.34 2.33 2djiA1 GLY 585 H 0.02 0.44 -0.41 -0.55 8.43 7.93 2djiA1 GLY 585 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 2djiA1 GLY 585 HA3 0.02 0.04 0.53 -0.51 4.01 4.10 2djiA1 LEU 586 H 0.02 0.44 -0.14 -0.55 8.37 8.14 2djiA1 LEU 586 HA 0.02 0.16 0.74 -0.75 4.35 4.52 2djiA1 LEU 586 HB2 0.04 -0.04 -0.11 -0.04 1.64 1.48 2djiA1 LEU 586 HB3 0.06 0.01 0.02 -0.04 1.64 1.69 2djiA1 LEU 586 HG 0.09 0.07 -0.22 -0.04 1.64 1.53 2djiA1 LEU 586 HD13 0.25 -0.04 -0.15 -0.04 0.93 0.95 2djiA1 LEU 586 HD23 0.07 0.01 -0.07 -0.04 0.89 0.86 2djiA1 GLU 587 H 0.01 0.24 0.12 -0.55 8.60 8.43 2djiA1 GLU 587 HA -0.03 0.11 0.84 -0.75 4.29 4.46 2djiA1 GLU 587 HB2 -0.01 0.02 0.01 -0.04 2.09 2.07 2djiA1 GLU 587 HB3 -0.02 0.05 0.03 -0.04 1.99 2.02 2djiA1 GLU 587 HG2 -0.01 0.00 -0.40 -0.04 2.34 1.89 2djiA1 GLU 587 HG3 -0.01 -0.00 -0.07 -0.04 2.34 2.22 2djiA1 SER 588 H -0.06 0.09 0.13 -0.55 8.46 8.08 2djiA1 SER 588 HA 0.00 0.07 0.47 -0.75 4.49 4.29 2djiA1 SER 588 HB2 -0.12 -0.04 0.16 -0.04 3.95 3.91 2djiA1 SER 588 HB3 -0.13 0.20 0.19 -0.04 3.93 4.15 2djiA1 LYS 589 H 0.13 0.16 0.22 -0.55 8.42 8.38 2djiA1 LYS 589 HA 0.04 0.17 0.66 -0.75 4.32 4.44 2djiA1 LYS 589 HB2 0.06 0.01 0.16 -0.04 1.87 2.06 2djiA1 LYS 589 HB3 0.05 0.02 0.11 -0.04 1.79 1.93 2djiA1 LYS 589 HG2 0.24 -0.15 0.16 -0.04 1.46 1.67 2djiA1 LYS 589 HG3 0.19 0.02 -0.15 -0.04 1.46 1.48 2djiA1 LYS 589 HD2 0.02 0.07 -0.09 -0.04 1.69 1.65 2djiA1 LYS 589 HD3 0.08 0.10 -0.22 -0.04 1.68 1.59 2djiA1 LYS 589 HE2 0.05 0.03 0.04 -0.04 2.99 3.07 2djiA1 LYS 589 HE3 0.02 -0.15 0.02 -0.04 2.99 2.84 2djiA1 TYR 590 H 0.02 -0.26 -0.12 -0.55 8.29 7.38 2djiA1 TYR 590 HA 0.02 0.28 0.81 -0.75 4.56 4.91 2djiA1 TYR 590 HB2 0.03 0.00 0.07 -0.04 3.06 3.12 2djiA1 TYR 590 HB3 0.04 0.13 -0.18 -0.04 2.98 2.93 2djiA1 TYR 590 HD2 0.05 0.01 -0.08 -0.04 7.15 7.09 2djiA1 TYR 590 HE2 0.09 -0.02 -0.09 -0.04 6.85 6.78 2djiA1 ILE 591 H -0.46 -0.15 -0.01 -0.55 8.25 7.08 2djiA1 ILE 591 HA -0.28 0.12 0.62 -0.75 4.18 3.89 2djiA1 ILE 591 HB -0.29 -0.06 0.15 -0.04 1.89 1.65 2djiA1 ILE 591 HG12 -0.61 0.09 -0.04 -0.04 1.49 0.89 2djiA1 ILE 591 HG13 -1.56 -0.03 0.00 -0.04 1.21 -0.41 2djiA1 ILE 591 HG23 -0.15 -0.00 -0.17 -0.04 0.93 0.57 2djiA1 ILE 591 HD13 -0.19 -0.03 0.01 -0.04 0.88 0.63 2djiA1 LYS 592 H -0.08 0.17 0.11 -0.55 8.42 8.07 2djiA1 LYS 592 HA -0.04 0.05 0.18 -0.75 4.32 3.75 2djiA1 LYS 592 HB2 -0.06 -0.09 -0.28 -0.04 1.87 1.39 2djiA1 LYS 592 HB3 -0.05 0.20 0.36 -0.04 1.79 2.25 2djiA1 LYS 592 HG2 -0.03 0.01 0.04 -0.04 1.46 1.44 2djiA1 LYS 592 HG3 -0.03 -0.03 0.02 -0.04 1.46 1.38 2djiA1 LYS 592 HD2 -0.03 -0.03 0.00 -0.04 1.69 1.59 2djiA1 LYS 592 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.57 2djiA1 LYS 592 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.92 2djiA1 LYS 592 HE3 -0.03 -0.03 0.00 -0.04 2.99 2.90